NPs Basic Information
|
Name |
Brevianamide M
|
| Molecular Formula | C18H15N3O3 | |
| IUPAC Name* |
(1S,4S)-4-benzyl-1-hydroxy-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
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|
| SMILES |
C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C3=NC4=CC=CC=C4C(=O)N23)O
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|
| InChI |
InChI=1S/C18H15N3O3/c22-16-14(10-11-6-2-1-3-7-11)21-15(17(23)20-16)19-13-9-5-4-8-12(13)18(21)24/h1-9,14,17,23H,10H2,(H,20,22)/t14-,17-/m0/s1
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| InChIKey |
QUNZIYMNPBSOEB-YOEHRIQHSA-N
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|
| Synonyms |
Brevianamide M
|
|
| CAS | NA | |
| PubChem CID | 102482440 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 321.3 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 24 | QED Weighted: | 0.753 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.03 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.474 | 20% Bioavailability (F20%): | 0.981 |
| 30% Bioavailability (F30%): | 0.582 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.848 | Plasma Protein Binding (PPB): | 85.52% |
| Volume Distribution (VD): | 1.427 | Fu: | 20.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.113 | CYP1A2-substrate: | 0.088 |
| CYP2C19-inhibitor: | 0.302 | CYP2C19-substrate: | 0.288 |
| CYP2C9-inhibitor: | 0.451 | CYP2C9-substrate: | 0.248 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.17 |
| CYP3A4-inhibitor: | 0.191 | CYP3A4-substrate: | 0.658 |
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ADMET: Excretion
| Clearance (CL): | 6.301 | Half-life (T1/2): | 0.479 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.408 |
| Drug-inuced Liver Injury (DILI): | 0.911 | AMES Toxicity: | 0.167 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.373 |
| Skin Sensitization: | 0.064 | Carcinogencity: | 0.304 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.399 |
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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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