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Name |
Septoreremophilane H
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Molecular Formula | C16H22O4 | |
IUPAC Name* |
methyl2-(6-hydroxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-2-enoate
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SMILES |
C=C(C(=O)OC)C1CC2(C)C(=CC1=O)CC(O)CC2C
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InChI |
InChI=1S/C16H22O4/c1-9-5-12(17)6-11-7-14(18)13(8-16(9,11)3)10(2)15(19)20-4/h7,9,12-13,17H,2,5-6,8H2,1,3-4H3/t9-,12+,13-,16+/m0/s1
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InChIKey |
ZGMQOKZQKRQIOV-IRLPFQOPSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 278.35 | ALogp: | 2.0 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 63.6 | Aromatic Rings: | 2 |
Heavy Atoms: | 20 | QED Weighted: | 0.623 |
Caco-2 Permeability: | -4.541 | MDCK Permeability: | 0.00002420 |
Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.019 |
Human Intestinal Absorption (HIA): | 0.062 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.019 |
Blood-Brain-Barrier Penetration (BBB): | 0.655 | Plasma Protein Binding (PPB): | 74.38% |
Volume Distribution (VD): | 0.457 | Fu: | 28.50% |
CYP1A2-inhibitor: | 0.106 | CYP1A2-substrate: | 0.856 |
CYP2C19-inhibitor: | 0.691 | CYP2C19-substrate: | 0.887 |
CYP2C9-inhibitor: | 0.275 | CYP2C9-substrate: | 0.154 |
CYP2D6-inhibitor: | 0.05 | CYP2D6-substrate: | 0.147 |
CYP3A4-inhibitor: | 0.446 | CYP3A4-substrate: | 0.545 |
Clearance (CL): | 10.204 | Half-life (T1/2): | 0.538 |
hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.11 |
Drug-inuced Liver Injury (DILI): | 0.285 | AMES Toxicity: | 0.111 |
Rat Oral Acute Toxicity: | 0.819 | Maximum Recommended Daily Dose: | 0.265 |
Skin Sensitization: | 0.268 | Carcinogencity: | 0.871 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.047 |
Respiratory Toxicity: | 0.968 |