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Name |
1,2-Dihydrophenopyrrozin
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Molecular Formula | C13H13NO3 | |
IUPAC Name* |
2-hydroxy-1-(4-hydroxyphenyl)-5,6,7,8-tetrahydropyrrolizin-3-one
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SMILES |
O=C1C(O)=C(c2ccc(O)cc2)C2CCCN12
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InChI |
InChI=1S/C13H13NO3/c15-9-5-3-8(4-6-9)11-10-2-1-7-14(10)13(17)12(11)16/h3-6,10,15-16H,1-2,7H2/t10-/m0/s1
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InChIKey |
KFPFLSSRTQAZQF-JTQLQIEISA-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: | 231.25 | ALogp: | 1.7 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 60.8 | Aromatic Rings: | 3 |
Heavy Atoms: | 17 | QED Weighted: | 0.779 |
Caco-2 Permeability: | -4.856 | MDCK Permeability: | 0.00001560 |
Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.003 |
Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.972 |
30% Bioavailability (F30%): | 0.904 |
Blood-Brain-Barrier Penetration (BBB): | 0.064 | Plasma Protein Binding (PPB): | 94.26% |
Volume Distribution (VD): | 0.658 | Fu: | 4.14% |
CYP1A2-inhibitor: | 0.869 | CYP1A2-substrate: | 0.128 |
CYP2C19-inhibitor: | 0.179 | CYP2C19-substrate: | 0.058 |
CYP2C9-inhibitor: | 0.533 | CYP2C9-substrate: | 0.806 |
CYP2D6-inhibitor: | 0.635 | CYP2D6-substrate: | 0.737 |
CYP3A4-inhibitor: | 0.438 | CYP3A4-substrate: | 0.195 |
Clearance (CL): | 8.337 | Half-life (T1/2): | 0.848 |
hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.132 |
Drug-inuced Liver Injury (DILI): | 0.691 | AMES Toxicity: | 0.79 |
Rat Oral Acute Toxicity: | 0.212 | Maximum Recommended Daily Dose: | 0.025 |
Skin Sensitization: | 0.573 | Carcinogencity: | 0.891 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.379 |
Respiratory Toxicity: | 0.24 |