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Name |
Sulfurous acid, octyl 2-pentyl ester
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Molecular Formula | C13H28O3S | |
IUPAC Name* |
octyl pentan-2-yl sulfite
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SMILES |
CCCCCCCCOS(=O)OC(C)CCC
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InChI |
InChI=1S/C13H28O3S/c1-4-6-7-8-9-10-12-15-17(14)16-13(3)11-5-2/h13H,4-12H2,1-3H3
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InChIKey |
BNXBRSVVGVEWKZ-UHFFFAOYSA-N
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Synonyms |
Sulfurous acid, octyl 2-pentyl ester
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CAS | NA | |
PubChem CID | 6421058 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 264.43 | ALogp: | 5.3 |
HBD: | 0 | HBA: | 4 |
Rotatable Bonds: | 12 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 54.7 | Aromatic Rings: | 0 |
Heavy Atoms: | 17 | QED Weighted: | 0.478 |
Caco-2 Permeability: | -4.545 | MDCK Permeability: | 0.00002780 |
Pgp-inhibitor: | 0.989 | Pgp-substrate: | 0.935 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.034 |
30% Bioavailability (F30%): | 0.534 |
Blood-Brain-Barrier Penetration (BBB): | 0.636 | Plasma Protein Binding (PPB): | 96.61% |
Volume Distribution (VD): | 1.161 | Fu: | 2.39% |
CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.907 |
CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.929 |
CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.579 |
CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.158 |
CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.122 |
Clearance (CL): | 7.595 | Half-life (T1/2): | 0.111 |
hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.932 |
Drug-inuced Liver Injury (DILI): | 0.963 | AMES Toxicity: | 0.178 |
Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.074 |
Skin Sensitization: | 0.94 | Carcinogencity: | 0.943 |
Eye Corrosion: | 0.974 | Eye Irritation: | 0.983 |
Respiratory Toxicity: | 0.938 |