NPs Basic Information
|
Name |
13β,14β-androstan-17-one
|
| Molecular Formula | C17H26O | |
| IUPAC Name* |
1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecahydrocyclopenta[a]phenanthren-17-one
|
|
| SMILES |
O=C1CCC2C1CCC1C3CCCCC3CCC21
|
|
| InChI |
InChI=1S/C17H26O/c18-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)17/h11-16H,1-10H2/t11-,12+,13?,14?,15-,16+/m1/s1
|
|
| InChIKey |
SCGILXXYXVPRAK-MREZPZHESA-N
|
|
| Synonyms |
NA
|
|
| 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 Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 246.39 | ALogp: | 4.2 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 18 | QED Weighted: | 0.601 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.748 | MDCK Permeability: | 0.00003970 |
| Pgp-inhibitor: | 0.067 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.418 |
| 30% Bioavailability (F30%): | 0.933 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.287 | Plasma Protein Binding (PPB): | 96.60% |
| Volume Distribution (VD): | 1.503 | Fu: | 1.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.358 | CYP1A2-substrate: | 0.782 |
| CYP2C19-inhibitor: | 0.18 | CYP2C19-substrate: | 0.777 |
| CYP2C9-inhibitor: | 0.4 | CYP2C9-substrate: | 0.876 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.876 |
| CYP3A4-inhibitor: | 0.208 | CYP3A4-substrate: | 0.648 |
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ADMET: Excretion
| Clearance (CL): | 17.129 | Half-life (T1/2): | 0.153 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.358 |
| Drug-inuced Liver Injury (DILI): | 0.798 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.1 | Maximum Recommended Daily Dose: | 0.804 |
| Skin Sensitization: | 0.408 | Carcinogencity: | 0.079 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.187 |
| Respiratory Toxicity: | 0.711 |
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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:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC002735 |  |
0.338 | D00YWP |  |
0.325 | ||
| ENC001169 |  |
0.333 | D0U0XD |  |
0.292 | ||
| ENC000170 |  |
0.328 | D04DJN |  |
0.287 | ||
| ENC003083 |  |
0.276 | D0SC8F |  |
0.284 | ||
| ENC003404 |  |
0.256 | D0GL7U |  |
0.278 | ||
| ENC004377 |  |
0.256 | D04UZT |  |
0.272 | ||
| ENC004911 |  |
0.256 | D0BA9U |  |
0.269 | ||
| ENC002305 |  |
0.245 | D0R2KY |  |
0.260 | ||
| ENC004418 |  |
0.241 | D00VZZ |  |
0.258 | ||
| ENC001414 |  |
0.241 | D04URO |  |
0.257 | ||