NPs Basic Information
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Name |
Brevianamide Q
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| Molecular Formula | C21H23N3O3 | |
| IUPAC Name* |
(3Z)-8a-hydroxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,4-dione
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| SMILES |
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\3/C(=O)N4CCCC4(C(=O)N3)O
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| InChI |
InChI=1S/C21H23N3O3/c1-4-20(2,3)17-14(13-8-5-6-9-15(13)22-17)12-16-18(25)24-11-7-10-21(24,27)19(26)23-16/h4-6,8-9,12,22,27H,1,7,10-11H2,2-3H3,(H,23,26)/b16-12-
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| InChIKey |
ZYCIAQNYHXTHMV-VBKFSLOCSA-N
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| Synonyms |
Brevianamide Q
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| CAS | NA | |
| PubChem CID | 49831334 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 365.4 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.577 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.802 | MDCK Permeability: | 0.00002430 |
| Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 91.30% |
| Volume Distribution (VD): | 0.851 | Fu: | 5.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.373 | CYP1A2-substrate: | 0.769 |
| CYP2C19-inhibitor: | 0.88 | CYP2C19-substrate: | 0.86 |
| CYP2C9-inhibitor: | 0.84 | CYP2C9-substrate: | 0.809 |
| CYP2D6-inhibitor: | 0.722 | CYP2D6-substrate: | 0.401 |
| CYP3A4-inhibitor: | 0.933 | CYP3A4-substrate: | 0.922 |
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ADMET: Excretion
| Clearance (CL): | 2.692 | Half-life (T1/2): | 0.598 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.242 |
| Drug-inuced Liver Injury (DILI): | 0.936 | AMES Toxicity: | 0.064 |
| Rat Oral Acute Toxicity: | 0.966 | Maximum Recommended Daily Dose: | 0.093 |
| Skin Sensitization: | 0.187 | Carcinogencity: | 0.889 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.961 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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