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Name |
(3E,5S,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
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Molecular Formula | C15H22O4 | |
IUPAC Name* |
(3E,5S,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
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SMILES |
C[C@H]1CCC/C=C\[C@@H](C=C[C@@H](/C=C/C(=O)O1)O)OC
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InChI |
InChI=1S/C15H22O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-14,16H,3-4,6H2,1-2H3/b7-5-,10-8?,11-9+/t12-,13-,14-/m0/s1
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InChIKey |
HOWTUCZWGVMBAL-IKXQICCMSA-N
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Synonyms |
7-O-Methylnigrosporolide
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CAS | NA | |
PubChem CID | 139589629 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 266.33 | ALogp: | 2.3 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
Heavy Atoms: | 19 | QED Weighted: | 0.585 |
Caco-2 Permeability: | -4.563 | MDCK Permeability: | 0.00002780 |
Pgp-inhibitor: | 0.824 | Pgp-substrate: | 0.007 |
Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.81 |
30% Bioavailability (F30%): | 0.987 |
Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 57.40% |
Volume Distribution (VD): | 0.561 | Fu: | 33.78% |
CYP1A2-inhibitor: | 0.134 | CYP1A2-substrate: | 0.113 |
CYP2C19-inhibitor: | 0.148 | CYP2C19-substrate: | 0.493 |
CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.693 |
CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.585 |
CYP3A4-inhibitor: | 0.57 | CYP3A4-substrate: | 0.266 |
Clearance (CL): | 7.484 | Half-life (T1/2): | 0.911 |
hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.961 |
Drug-inuced Liver Injury (DILI): | 0.044 | AMES Toxicity: | 0.068 |
Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.948 |
Skin Sensitization: | 0.971 | Carcinogencity: | 0.769 |
Eye Corrosion: | 0.88 | Eye Irritation: | 0.517 |
Respiratory Toxicity: | 0.415 |