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Name |
Eutyscoparol A
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Molecular Formula | C16H24O3 | |
IUPAC Name* |
[2-[(E)-hept-1-enyl]-3,6-dimethoxyphenyl]methanol
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SMILES |
CCCCC/C=C/C1=C(C=CC(=C1CO)OC)OC
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InChI |
InChI=1S/C16H24O3/c1-4-5-6-7-8-9-13-14(12-17)16(19-3)11-10-15(13)18-2/h8-11,17H,4-7,12H2,1-3H3/b9-8+
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InChIKey |
RQISVEWEZYHALN-CMDGGOBGSA-N
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Synonyms |
Eutyscoparol A
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CAS | NA | |
PubChem CID | 156582445 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 264.36 | ALogp: | 4.0 |
HBD: | 1 | HBA: | 3 |
Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 38.7 | Aromatic Rings: | 1 |
Heavy Atoms: | 19 | QED Weighted: | 0.704 |
Caco-2 Permeability: | -4.564 | MDCK Permeability: | 0.00002330 |
Pgp-inhibitor: | 0.051 | Pgp-substrate: | 0.892 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.088 |
30% Bioavailability (F30%): | 0.005 |
Blood-Brain-Barrier Penetration (BBB): | 0.947 | Plasma Protein Binding (PPB): | 95.72% |
Volume Distribution (VD): | 2.655 | Fu: | 3.05% |
CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.952 |
CYP2C19-inhibitor: | 0.764 | CYP2C19-substrate: | 0.868 |
CYP2C9-inhibitor: | 0.18 | CYP2C9-substrate: | 0.935 |
CYP2D6-inhibitor: | 0.496 | CYP2D6-substrate: | 0.927 |
CYP3A4-inhibitor: | 0.694 | CYP3A4-substrate: | 0.32 |
Clearance (CL): | 9.051 | Half-life (T1/2): | 0.868 |
hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.057 |
Drug-inuced Liver Injury (DILI): | 0.372 | AMES Toxicity: | 0.587 |
Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.02 |
Skin Sensitization: | 0.656 | Carcinogencity: | 0.621 |
Eye Corrosion: | 0.015 | Eye Irritation: | 0.908 |
Respiratory Toxicity: | 0.755 |