Identification
- Generic Name
- (1R)-3-chloro-1-phenylpropan-1-ol
- DrugBank Accession Number
- DB06934
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (1R)-3-chloro-1-phenylpropan-1-ol (DB06934)
- Weight
- Average: 170.636
Monoisotopic: 170.049842681 - Chemical Formula
- C9H11ClO
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULysozyme Not Available Enterobacteria phage T4 - 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.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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Not Available
- Direct Parent
- Benzene and substituted derivatives
- Alternative Parents
- Secondary alcohols / Organochlorides / Hydrocarbon derivatives / Aromatic alcohols / Alkyl chlorides
- Substituents
- Alcohol / Alkyl chloride / Alkyl halide / Aromatic alcohol / Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organochloride / Organohalogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JZFUHAGLMZWKTF-SECBINFHSA-N
- InChI
- InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1
- IUPAC Name
- (1R)-3-chloro-1-phenylpropan-1-ol
- SMILES
- [H][C@@](O)(CCCl)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 642409
- PubChem Substance
- 99443405
- ChemSpider
- 557611
- ZINC
- ZINC000000160290
- PDBe Ligand
- 269
- PDB Entries
- 2rbs
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 2.12 mg/mL ALOGPS logP 2.28 ALOGPS logP 1.99 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 14.44 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.75 m3·mol-1 Chemaxon Polarizability 17.96 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9696 Caco-2 permeable + 0.8094 P-glycoprotein substrate Non-substrate 0.7947 P-glycoprotein inhibitor I Non-inhibitor 0.9437 P-glycoprotein inhibitor II Non-inhibitor 0.9724 Renal organic cation transporter Non-inhibitor 0.8005 CYP450 2C9 substrate Non-substrate 0.794 CYP450 2D6 substrate Non-substrate 0.8482 CYP450 3A4 substrate Non-substrate 0.6842 CYP450 1A2 substrate Inhibitor 0.7025 CYP450 2C9 inhibitor Non-inhibitor 0.839 CYP450 2D6 inhibitor Non-inhibitor 0.8363 CYP450 2C19 inhibitor Non-inhibitor 0.6005 CYP450 3A4 inhibitor Non-inhibitor 0.8648 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8605 Ames test AMES toxic 0.5561 Carcinogenicity Non-carcinogens 0.6357 Biodegradation Ready biodegradable 0.7177 Rat acute toxicity 2.4060 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7646 hERG inhibition (predictor II) Non-inhibitor 0.9093
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific Function
- Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 Da
References
- 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 September 15, 2010 21:17 / Updated at June 12, 2020 16:52