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Name |
Meyeroguilline B
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Molecular Formula | C9H7NO4 | |
IUPAC Name* |
6-hydroxy-4-methoxyisoindole-1,3-dione
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SMILES |
COC1=CC(=CC2=C1C(=O)NC2=O)O
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InChI |
InChI=1S/C9H7NO4/c1-14-6-3-4(11)2-5-7(6)9(13)10-8(5)12/h2-3,11H,1H3,(H,10,12,13)
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InChIKey |
OGXSYNWDTTWUQO-UHFFFAOYSA-N
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Synonyms |
Meyeroguilline B
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CAS | NA | |
PubChem CID | 122214821 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 193.16 | ALogp: | 0.3 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 75.6 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.643 |
Caco-2 Permeability: | -4.899 | MDCK Permeability: | 0.00000670 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.893 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.073 |
30% Bioavailability (F30%): | 0.954 |
Blood-Brain-Barrier Penetration (BBB): | 0.992 | Plasma Protein Binding (PPB): | 35.10% |
Volume Distribution (VD): | 0.836 | Fu: | 64.93% |
CYP1A2-inhibitor: | 0.68 | CYP1A2-substrate: | 0.357 |
CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.068 |
CYP2C9-inhibitor: | 0.046 | CYP2C9-substrate: | 0.764 |
CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.283 |
CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.122 |
Clearance (CL): | 9.179 | Half-life (T1/2): | 0.855 |
hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.105 |
Drug-inuced Liver Injury (DILI): | 0.58 | AMES Toxicity: | 0.105 |
Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.093 |
Skin Sensitization: | 0.158 | Carcinogencity: | 0.025 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.642 |
Respiratory Toxicity: | 0.118 |