NPs Basic Information
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Name |
(+)-asterrelenin
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| Molecular Formula | C26H29N3O4 | |
| IUPAC Name* |
4-acetyl-3-formyl-2-hydroxy-8b-(2-methylbut-3-en-2-yl)-N-(2-methylphenyl)-1,3a-dihydropyrrolo[2,3-b]indole-2-carboxamide
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| SMILES |
C=CC(C)(C)C12CC(O)(C(=O)Nc3ccccc3C)N(C=O)C1N(C(C)=O)c1ccccc12
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| InChI |
InChI=1S/C26H29N3O4/c1-6-24(4,5)25-15-26(33,22(32)27-20-13-9-7-11-17(20)2)28(16-30)23(25)29(18(3)31)21-14-10-8-12-19(21)25/h6-14,16,23,33H,1,15H2,2-5H3,(H,27,32)/t23-,25-,26+/m1/s1
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| InChIKey |
FZGGQDWDKLWRDW-ARMFNRFLSA-N
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| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 447.54 | ALogp: | 3.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 33 | QED Weighted: | 0.534 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.825 | MDCK Permeability: | 0.00004030 |
| Pgp-inhibitor: | 0.872 | Pgp-substrate: | 0.024 |
| Human Intestinal Absorption (HIA): | 0.049 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.828 | Plasma Protein Binding (PPB): | 86.60% |
| Volume Distribution (VD): | 0.897 | Fu: | 9.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.106 |
| CYP2C19-inhibitor: | 0.785 | CYP2C19-substrate: | 0.915 |
| CYP2C9-inhibitor: | 0.921 | CYP2C9-substrate: | 0.757 |
| CYP2D6-inhibitor: | 0.54 | CYP2D6-substrate: | 0.146 |
| CYP3A4-inhibitor: | 0.945 | CYP3A4-substrate: | 0.957 |
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ADMET: Excretion
| Clearance (CL): | 3.21 | Half-life (T1/2): | 0.237 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.095 |
| Drug-inuced Liver Injury (DILI): | 0.955 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.72 | Maximum Recommended Daily Dose: | 0.048 |
| Skin Sensitization: | 0.56 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.267 |
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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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