Clortermine
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Identification
- Generic Name
- Clortermine
- DrugBank Accession Number
- DB01527
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 183.678
Monoisotopic: 183.08147716 - Chemical Formula
- C10H14ClN
- Synonyms
- Clortermine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- International/Other Brands
- Voranil (Ciba)
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenethylamines
- Direct Parent
- Amphetamines and derivatives
- Alternative Parents
- Phenylpropanes / Chlorobenzenes / Aralkylamines / Aryl chlorides / Organopnictogen compounds / Organochlorides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Amine / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Chlorobenzene / Halobenzene / Hydrocarbon derivative / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4FA88HM3IX
- CAS number
- 10389-73-8
- InChI Key
- HXCXASJHZQXCKK-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3
- IUPAC Name
- 1-(2-chlorophenyl)-2-methylpropan-2-amine
- SMILES
- CC(C)(N)CC1=CC=CC=C1Cl
References
- Synthesis Reference
Finocchio, D.V.and Heubner, C.F.; U.S. Patent 3,415,937; December 10,1968; assigned to Ciba Corporation.
- General References
- Not Available
- External Links
- KEGG Drug
- D03566
- PubChem Compound
- 25223
- PubChem Substance
- 46505926
- ChemSpider
- 23558
- ChEBI
- 134826
- ChEMBL
- CHEMBL1697833
- ZINC
- ZINC000000001204
- Wikipedia
- Clortermine
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 245-246 Finocchio, D.V.and Heubner, C.F.; U.S. Patent 3,415,937; December 10,1968; assigned to Ciba Corporation. - Predicted Properties
Property Value Source Water Solubility 0.105 mg/mL ALOGPS logP 2.67 ALOGPS logP 2.69 Chemaxon logS -3.2 ALOGPS pKa (Strongest Basic) 10.16 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 53.15 m3·mol-1 Chemaxon Polarizability 19.86 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 + 0.9963 Blood Brain Barrier + 0.9807 Caco-2 permeable + 0.7497 P-glycoprotein substrate Non-substrate 0.6554 P-glycoprotein inhibitor I Non-inhibitor 0.8435 P-glycoprotein inhibitor II Non-inhibitor 0.9864 Renal organic cation transporter Non-inhibitor 0.8189 CYP450 2C9 substrate Non-substrate 0.8362 CYP450 2D6 substrate Non-substrate 0.5085 CYP450 3A4 substrate Non-substrate 0.5106 CYP450 1A2 substrate Inhibitor 0.7183 CYP450 2C9 inhibitor Non-inhibitor 0.8249 CYP450 2D6 inhibitor Inhibitor 0.7568 CYP450 2C19 inhibitor Non-inhibitor 0.7342 CYP450 3A4 inhibitor Non-inhibitor 0.5451 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6091 Ames test Non AMES toxic 0.8604 Carcinogenicity Non-carcinogens 0.6305 Biodegradation Not ready biodegradable 0.9918 Rat acute toxicity 2.6531 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9823 hERG inhibition (predictor II) Non-inhibitor 0.736
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-016r-0900000000-6e14aa6f37a8cc364178 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-6f41e443d60bbffb6bd3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1900000000-2ebb4294f2bdbd682d1d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-7900000000-f54119f37e7be61be534 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9800000000-648b25ae059fbb322e35 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0aed-5900000000-5666841e310fb505e9b5 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]- 137.47052 predictedDeepCCS 1.0 (2019) [M+H]+ 140.19057 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.3521 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:10 / Updated at February 21, 2021 18:51