NPs Basic Information
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Name |
ergosta-5(6),7,22-triene-3β-ol
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| Molecular Formula | C28H44O | |
| IUPAC Name* |
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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| SMILES |
CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C
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| InChI |
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1
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| InChIKey |
DNVPQKQSNYMLRS-KQYMERMZSA-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: | 396.66 | ALogp: | 7.3 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.491 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.747 | MDCK Permeability: | 0.00000885 |
| Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.511 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.62 | Plasma Protein Binding (PPB): | 99.84% |
| Volume Distribution (VD): | 1.386 | Fu: | 1.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.501 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.971 |
| CYP2C9-inhibitor: | 0.121 | CYP2C9-substrate: | 0.084 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.29 |
| CYP3A4-inhibitor: | 0.255 | CYP3A4-substrate: | 0.919 |
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ADMET: Excretion
| Clearance (CL): | 15.231 | Half-life (T1/2): | 0.028 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.021 | AMES Toxicity: | 0.038 |
| Rat Oral Acute Toxicity: | 0.474 | Maximum Recommended Daily Dose: | 0.612 |
| Skin Sensitization: | 0.077 | Carcinogencity: | 0.066 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.911 |
