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Name |
5′,6′-dehydropiliformic acid
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Molecular Formula | C11H16O4 | |
IUPAC Name* |
2-hex-5-enylidene-3-methylbutanedioicacid
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SMILES |
C=CCCCC=C(C(=O)O)C(C)C(=O)O
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InChI |
InChI=1S/C11H16O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h3,7-8H,1,4-6H2,2H3,(H,12,13)(H,14,15)/b9-7+/t8-/m0/s1
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InChIKey |
XXJJXRVXYCYMBK-INTFFVIUSA-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: | 212.24 | ALogp: | 2.1 |
HBD: | 2 | HBA: | 2 |
Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 74.6 | Aromatic Rings: | 0 |
Heavy Atoms: | 15 | QED Weighted: | 0.386 |
Caco-2 Permeability: | -5.55 | MDCK Permeability: | 0.00192360 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.01 |
30% Bioavailability (F30%): | 0.086 |
Blood-Brain-Barrier Penetration (BBB): | 0.391 | Plasma Protein Binding (PPB): | 81.57% |
Volume Distribution (VD): | 0.235 | Fu: | 4.19% |
CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.081 |
CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.05 |
CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.867 |
CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.108 |
CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.007 |
Clearance (CL): | 4.091 | Half-life (T1/2): | 0.876 |
hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.068 |
Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.005 |
Rat Oral Acute Toxicity: | 0.113 | Maximum Recommended Daily Dose: | 0.006 |
Skin Sensitization: | 0.798 | Carcinogencity: | 0.017 |
Eye Corrosion: | 0.987 | Eye Irritation: | 0.99 |
Respiratory Toxicity: | 0.855 |