NPs Basic Information
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Name |
Emindole Sb
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| Molecular Formula | C28H39NO | |
| IUPAC Name* |
(1S,12S,15R,16S,17S,20S)-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
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| SMILES |
CC(=CCC[C@]1([C@@H]2CC[C@H]3CC4=C([C@@]3([C@]2(CC[C@@H]1O)C)C)NC5=CC=CC=C45)C)C
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| InChI |
InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1
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| InChIKey |
XOLHQUYGSUGTQA-DFGZTGKASA-N
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| Synonyms |
Emindole Sb; emindole-SB; CHEMBL1257246; SCHEMBL21671246; CHEBI:192683; BDBM50448074; C20527; 112900-04-6
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|
| CAS | NA | |
| PubChem CID | 9887568 | |
| ChEMBL ID | CHEMBL1257246 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 405.6 | ALogp: | 7.6 |
| HBD: | 2 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 36.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 30 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.969 | MDCK Permeability: | 0.00002130 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.297 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.99 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.119 | Plasma Protein Binding (PPB): | 95.98% |
| Volume Distribution (VD): | 3.138 | Fu: | 3.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.771 | CYP1A2-substrate: | 0.263 |
| CYP2C19-inhibitor: | 0.312 | CYP2C19-substrate: | 0.83 |
| CYP2C9-inhibitor: | 0.384 | CYP2C9-substrate: | 0.567 |
| CYP2D6-inhibitor: | 0.807 | CYP2D6-substrate: | 0.322 |
| CYP3A4-inhibitor: | 0.929 | CYP3A4-substrate: | 0.575 |
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ADMET: Excretion
| Clearance (CL): | 17.374 | Half-life (T1/2): | 0.035 |
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ADMET: Toxicity
| hERG Blockers: | 0.933 | Human Hepatotoxicity (H-HT): | 0.529 |
| Drug-inuced Liver Injury (DILI): | 0.031 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.958 | Maximum Recommended Daily Dose: | 0.895 |
| Skin Sensitization: | 0.847 | Carcinogencity: | 0.48 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.037 |
| Respiratory Toxicity: | 0.974 |
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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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