Identification
- Generic Name
- Cumidine
- DrugBank Accession Number
- DB02114
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Cumidine (DB02114)
- Weight
- Average: 135.2062
Monoisotopic: 135.104799421 - Chemical Formula
- C9H13N
- Synonyms
- 4-(1-methylethyl)aniline
- 4-Amino-1-isopropylbenzene
- 4-Aminocumene
- 4-Isopropylaniline
- p-Cumidine
- p-Isopropylaniline
- para-isopropylaniline
- External IDs
- NSC-7198
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 UChymotrypsin-like elastase family member 1 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Cumenes
- Direct Parent
- Cumenes
- Alternative Parents
- Phenylpropanes / Aniline and substituted anilines / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Amine / Aniline or substituted anilines / Aromatic homomonocyclic compound / Cumene / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Phenylpropane / Primary amine
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- substituted aniline (CHEBI:43405)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0D54T7V7XL
- CAS number
- 99-88-7
- InChI Key
- LRTFPLFDLJYEKT-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
- IUPAC Name
- 4-(propan-2-yl)aniline
- SMILES
- CC(C)C1=CC=C(N)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0062481
- PubChem Compound
- 7464
- PubChem Substance
- 46504739
- ChemSpider
- 13853758
- ChEBI
- 43405
- ZINC
- ZINC000001683362
- PDBe Ligand
- ISO
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 1.74 mg/mL ALOGPS logP 2.27 ALOGPS logP 2.39 Chemaxon logS -1.9 ALOGPS pKa (Strongest Basic) 4.87 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 44.95 m3·mol-1 Chemaxon Polarizability 16.3 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9918 Blood Brain Barrier + 0.9382 Caco-2 permeable + 0.8403 P-glycoprotein substrate Non-substrate 0.8337 P-glycoprotein inhibitor I Non-inhibitor 0.9781 P-glycoprotein inhibitor II Non-inhibitor 0.9868 Renal organic cation transporter Non-inhibitor 0.8875 CYP450 2C9 substrate Non-substrate 0.8383 CYP450 2D6 substrate Non-substrate 0.8293 CYP450 3A4 substrate Non-substrate 0.7 CYP450 1A2 substrate Non-inhibitor 0.5155 CYP450 2C9 inhibitor Non-inhibitor 0.8328 CYP450 2D6 inhibitor Non-inhibitor 0.768 CYP450 2C19 inhibitor Non-inhibitor 0.791 CYP450 3A4 inhibitor Non-inhibitor 0.9524 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8398 Ames test AMES toxic 0.5508 Carcinogenicity Carcinogens 0.5316 Biodegradation Not ready biodegradable 0.778 Rat acute toxicity 2.3999 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9741 hERG inhibition (predictor II) Non-inhibitor 0.9327
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 131.450561 predictedDarkChem Lite v0.1.0 [M-H]- 132.065561 predictedDarkChem Lite v0.1.0 [M-H]- 132.84885 predictedDeepCCS 1.0 (2019) [M+H]+ 132.818761 predictedDarkChem Lite v0.1.0 [M+H]+ 133.229261 predictedDarkChem Lite v0.1.0 [M+H]+ 136.6762 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.805861 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.269961 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.84138 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Acts upon elastin.
- Gene Name
- CELA1
- Uniprot ID
- Q9UNI1
- Uniprot Name
- Chymotrypsin-like elastase family member 1
- Molecular Weight
- 27797.995 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 June 12, 2020 16:52