NPs Basic Information
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Name |
neoechinulin B
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| Molecular Formula | C19H19N3O2 | |
| IUPAC Name* |
(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione
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| SMILES |
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\3/C(=O)NC(=C)C(=O)N3
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| InChI |
InChI=1S/C19H19N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-10,21H,1-2H2,3-4H3,(H,20,24)(H,22,23)/b15-10-
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| InChIKey |
GVVVEKSVCAGUTP-GDNBJRDFSA-N
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| Synonyms |
neoechinulin B; 55179-53-8; CHEMBL268796; Neoechinulin B; Alkaloid E-10; BDBM50498193; ZINC14612873; BS-1202; (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione
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| CAS | NA | |
| PubChem CID | 23425626 | |
| ChEMBL ID | CHEMBL268796 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 321.4 | ALogp: | 3.6 |
| HBD: | 3 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.642 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.502 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.038 | 20% Bioavailability (F20%): | 0.912 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.104 | Plasma Protein Binding (PPB): | 89.91% |
| Volume Distribution (VD): | 0.742 | Fu: | 2.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.966 | CYP1A2-substrate: | 0.931 |
| CYP2C19-inhibitor: | 0.738 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.477 | CYP2C9-substrate: | 0.686 |
| CYP2D6-inhibitor: | 0.062 | CYP2D6-substrate: | 0.313 |
| CYP3A4-inhibitor: | 0.889 | CYP3A4-substrate: | 0.382 |
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ADMET: Excretion
| Clearance (CL): | 3.685 | Half-life (T1/2): | 0.745 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.387 |
| Drug-inuced Liver Injury (DILI): | 0.975 | AMES Toxicity: | 0.135 |
| Rat Oral Acute Toxicity: | 0.999 | Maximum Recommended Daily Dose: | 0.526 |
| Skin Sensitization: | 0.283 | Carcinogencity: | 0.647 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.314 |
| Respiratory Toxicity: | 0.992 |
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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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