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Name |
1-Tetracosene
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Molecular Formula | C24H48 | |
IUPAC Name* |
tetracos-1-ene
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SMILES |
CCCCCCCCCCCCCCCCCCCCCCC=C
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InChI |
InChI=1S/C24H48/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-24H2,2H3
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InChIKey |
ZDLBWMYNYNATIW-UHFFFAOYSA-N
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Synonyms |
1-Tetracosene; Tetracosene; tetracos-1-ene; 10192-32-2; V4Z12FF061; EINECS 233-470-2; UNII-V4Z12FF061; C24-28 olefin; UNII-6P4501CWYB; Alkenes, C24-28 alpha-; 6P4501CWYB; DTXSID5029716; EINECS 300-203-7; LMFA11000328; ZINC85922209; EC 300-203-7; Q27291532
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CAS | 10192-32-2 | |
PubChem CID | 82436 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 336.6 | ALogp: | 13.3 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 21 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
Heavy Atoms: | 24 | QED Weighted: | 0.125 |
Caco-2 Permeability: | -5.127 | MDCK Permeability: | 0.00000610 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.091 |
30% Bioavailability (F30%): | 0.967 |
Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 100.81% |
Volume Distribution (VD): | 4.252 | Fu: | 0.78% |
CYP1A2-inhibitor: | 0.072 | CYP1A2-substrate: | 0.151 |
CYP2C19-inhibitor: | 0.184 | CYP2C19-substrate: | 0.055 |
CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.964 |
CYP2D6-inhibitor: | 0.188 | CYP2D6-substrate: | 0.086 |
CYP3A4-inhibitor: | 0.25 | CYP3A4-substrate: | 0.027 |
Clearance (CL): | 4.314 | Half-life (T1/2): | 0.018 |
hERG Blockers: | 0.259 | Human Hepatotoxicity (H-HT): | 0.006 |
Drug-inuced Liver Injury (DILI): | 0.111 | AMES Toxicity: | 0.012 |
Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.052 |
Skin Sensitization: | 0.979 | Carcinogencity: | 0.031 |
Eye Corrosion: | 0.996 | Eye Irritation: | 0.937 |
Respiratory Toxicity: | 0.197 |