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Name |
Colletomellein B
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Molecular Formula | C16H22O5 | |
IUPAC Name* |
(3S)-6,8-dihydroxy-3-(4-hydroxypentyl)-5,7-dimethyl-3,4-dihydroisochromen-1-one
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SMILES |
CC1=C2C[C@@H](OC(=O)C2=C(C(=C1O)C)O)CCCC(C)O
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InChI |
InChI=1S/C16H22O5/c1-8(17)5-4-6-11-7-12-9(2)14(18)10(3)15(19)13(12)16(20)21-11/h8,11,17-19H,4-7H2,1-3H3/t8?,11-/m0/s1
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InChIKey |
OHHXALPTLPRFKQ-LYNSQETBSA-N
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Synonyms |
Colletomellein B
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CAS | NA | |
PubChem CID | 139585802 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 294.34 | ALogp: | 3.3 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 21 | QED Weighted: | 0.743 |
Caco-2 Permeability: | -4.908 | MDCK Permeability: | 0.00001540 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.145 |
Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.006 |
30% Bioavailability (F30%): | 0.006 |
Blood-Brain-Barrier Penetration (BBB): | 0.218 | Plasma Protein Binding (PPB): | 96.29% |
Volume Distribution (VD): | 0.534 | Fu: | 3.17% |
CYP1A2-inhibitor: | 0.24 | CYP1A2-substrate: | 0.582 |
CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.334 |
CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.878 |
CYP2D6-inhibitor: | 0.212 | CYP2D6-substrate: | 0.288 |
CYP3A4-inhibitor: | 0.104 | CYP3A4-substrate: | 0.183 |
Clearance (CL): | 14.598 | Half-life (T1/2): | 0.718 |
hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.296 |
Drug-inuced Liver Injury (DILI): | 0.179 | AMES Toxicity: | 0.087 |
Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.659 |
Skin Sensitization: | 0.742 | Carcinogencity: | 0.456 |
Eye Corrosion: | 0.007 | Eye Irritation: | 0.376 |
Respiratory Toxicity: | 0.534 |