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Name |
Fungerin
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Molecular Formula | C13H18N2O2 | |
IUPAC Name* |
methyl (E)-3-[1-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate
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SMILES |
CC(=CCC1=C(N=CN1C)/C=C/C(=O)OC)C
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InChI |
InChI=1S/C13H18N2O2/c1-10(2)5-7-12-11(14-9-15(12)3)6-8-13(16)17-4/h5-6,8-9H,7H2,1-4H3/b8-6+
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InChIKey |
LLJZWVUHEIKSRC-SOFGYWHQSA-N
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Synonyms |
Fungerin; 185681-81-6; Methyl (E)-3-[1-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate; MFCD08274577; ZINC15219844; AKOS030213193; BS-1185
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CAS | NA | |
PubChem CID | 10082774 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 234.29 | ALogp: | 2.3 |
HBD: | 0 | HBA: | 3 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 44.1 | Aromatic Rings: | 1 |
Heavy Atoms: | 17 | QED Weighted: | 0.457 |
Caco-2 Permeability: | -4.675 | MDCK Permeability: | 0.00001830 |
Pgp-inhibitor: | 0.069 | Pgp-substrate: | 0.058 |
Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.034 |
30% Bioavailability (F30%): | 0.451 |
Blood-Brain-Barrier Penetration (BBB): | 0.98 | Plasma Protein Binding (PPB): | 66.94% |
Volume Distribution (VD): | 1.002 | Fu: | 21.96% |
CYP1A2-inhibitor: | 0.867 | CYP1A2-substrate: | 0.666 |
CYP2C19-inhibitor: | 0.543 | CYP2C19-substrate: | 0.752 |
CYP2C9-inhibitor: | 0.171 | CYP2C9-substrate: | 0.503 |
CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.322 |
CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.295 |
Clearance (CL): | 11.093 | Half-life (T1/2): | 0.892 |
hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.925 |
Drug-inuced Liver Injury (DILI): | 0.195 | AMES Toxicity: | 0.052 |
Rat Oral Acute Toxicity: | 0.882 | Maximum Recommended Daily Dose: | 0.315 |
Skin Sensitization: | 0.799 | Carcinogencity: | 0.367 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.04 |
Respiratory Toxicity: | 0.864 |