NPs Basic Information
|
Name |
atrovinol
|
| Molecular Formula | C7H10O4 | |
| IUPAC Name* |
4,5-dihydroxy-3-(2-hydroxyethyl)cyclopent-2-en-1-one
|
|
| SMILES |
O=C1C=C(CCO)C(O)C1O
|
|
| InChI |
InChI=1S/C7H10O4/c8-2-1-4-3-5(9)7(11)6(4)10/h3,6-8,10-11H,1-2H2/t6-,7-/m0/s1
|
|
| InChIKey |
DXXPPCBSBFABCE-BQBZGAKWSA-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: | 158.15 | ALogp: | -1.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.488 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.897 | MDCK Permeability: | 0.00156531 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.472 | 20% Bioavailability (F20%): | 0.269 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.9 | Plasma Protein Binding (PPB): | 18.03% |
| Volume Distribution (VD): | 0.26 | Fu: | 67.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.087 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.392 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.16 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.24 |
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ADMET: Excretion
| Clearance (CL): | 2.589 | Half-life (T1/2): | 0.788 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.147 |
| Drug-inuced Liver Injury (DILI): | 0.188 | AMES Toxicity: | 0.113 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.282 |
| Skin Sensitization: | 0.32 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.129 | Eye Irritation: | 0.938 |
| Respiratory Toxicity: | 0.458 |
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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 | ||
| ENC002664 |  |
0.618 | D0Y7DP |  |
0.230 | ||
| ENC003001 |  |
0.618 | D09FAZ |  |
0.230 | ||
| ENC001843 |  |
0.415 | D07XSN |  |
0.230 | ||
| ENC002781 |  |
0.311 | D0S7DV |  |
0.210 | ||
| ENC003046 |  |
0.283 | D0G5AG |  |
0.203 | ||
| ENC005292 |  |
0.263 | D03TGJ |  |
0.203 | ||
| ENC001221 |  |
0.261 | D07AHW |  |
0.200 | ||
| ENC000951 |  |
0.255 | D0D0ZD |  |
0.200 | ||
| ENC004772 |  |
0.254 | D0X5XU |  |
0.197 | ||
| ENC003431 |  |
0.250 | D0H3WI |  |
0.190 | ||