4-(Hydroxymethyl)Benzamidine
Star0
Identification
- Generic Name
- 4-(Hydroxymethyl)Benzamidine
- DrugBank Accession Number
- DB02585
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 150.1778
Monoisotopic: 150.079312952 - Chemical Formula
- C8H10N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-3 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzyl alcohols
- Direct Parent
- Benzyl alcohols
- Alternative Parents
- Carboximidamides / Carboxamidines / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives / Aromatic alcohols
- Substituents
- Alcohol / Amidine / Aromatic alcohol / Aromatic homomonocyclic compound / Benzyl alcohol / Carboximidamide / Carboxylic acid amidine / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- E678E6SN42
- CAS number
- Not Available
- InChI Key
- WHMKAFNJMLEDSN-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)
- IUPAC Name
- 4-(hydroxymethyl)benzene-1-carboximidamide
- SMILES
- NC(=N)C1=CC=C(CO)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448513
- PubChem Substance
- 46506913
- ChemSpider
- 395287
- BindingDB
- 50153443
- ChEMBL
- CHEMBL184048
- ZINC
- ZINC000006535656
- PDBe Ligand
- 4BZ
- PDB Entries
- 1s6h / 3mp8
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.18 mg/mL ALOGPS logP -0.18 ALOGPS logP 0.13 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 14.97 Chemaxon pKa (Strongest Basic) 11.47 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 70.1 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 54.55 m3·mol-1 Chemaxon Polarizability 15.95 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9132 Blood Brain Barrier + 0.889 Caco-2 permeable - 0.6124 P-glycoprotein substrate Non-substrate 0.7425 P-glycoprotein inhibitor I Non-inhibitor 0.988 P-glycoprotein inhibitor II Non-inhibitor 0.9584 Renal organic cation transporter Non-inhibitor 0.6926 CYP450 2C9 substrate Non-substrate 0.7538 CYP450 2D6 substrate Non-substrate 0.7453 CYP450 3A4 substrate Non-substrate 0.8756 CYP450 1A2 substrate Non-inhibitor 0.8912 CYP450 2C9 inhibitor Non-inhibitor 0.9157 CYP450 2D6 inhibitor Non-inhibitor 0.9102 CYP450 2C19 inhibitor Non-inhibitor 0.9634 CYP450 3A4 inhibitor Non-inhibitor 0.8584 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9666 Ames test Non AMES toxic 0.7307 Carcinogenicity Non-carcinogens 0.686 Biodegradation Not ready biodegradable 0.7377 Rat acute toxicity 2.2087 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9789 hERG inhibition (predictor II) Non-inhibitor 0.9643
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ff0-1900000000-8185dd582e6dc7e82c0f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0900000000-c5c5ea55ae47cdee2bd2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-0614cc5d02cbc608be60 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uyl-3900000000-5d18719f1f0f053cf5cd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-9400000000-cf84a74b3efba23a18b3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gbc-2900000000-765b6f762e8b46569d4e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-4b616d38eb186bac8051 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.1216813 predictedDarkChem Lite v0.1.0 [M-H]- 135.6917 predictedDeepCCS 1.0 (2019) [M+H]+ 136.6940813 predictedDarkChem Lite v0.1.0 [M+H]+ 139.51903 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.0972813 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.80397 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsTrypsin-3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type peptidase activity
- Specific Function
- Digestive protease specialized for the degradation of trypsin inhibitors. In the ileum, may be involved in defensin processing, including DEFA5.
- Gene Name
- PRSS3
- Uniprot ID
- P35030
- Uniprot Name
- Trypsin-3
- Molecular Weight
- 32528.565 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43