NPs Basic Information
|
Name |
Vasicinol
|
| Molecular Formula | C11H12N2O2 | |
| IUPAC Name* |
(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol
|
|
| SMILES |
C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O
|
|
| InChI |
InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1
|
|
| InChIKey |
WEFMOGRHGUPGMA-JTQLQIEISA-N
|
|
| Synonyms |
Vasicinol; 5081-51-6; (3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol; C10743; AC1L9DOK; CHEBI:9935; ZINC100406453; Q27108521; (3S)-1H,2H,3H,9H-PYRROLO[2,1-B]QUINAZOLINE-3,7-DIOL
|
|
| CAS | 5081-51-6 | |
| PubChem CID | 442934 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 204.22 | ALogp: | 0.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 56.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 15 | QED Weighted: | 0.672 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.898 | MDCK Permeability: | 0.00001080 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.038 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.6 |
| 30% Bioavailability (F30%): | 0.34 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.985 | Plasma Protein Binding (PPB): | 33.46% |
| Volume Distribution (VD): | 5.078 | Fu: | 69.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.128 | CYP1A2-substrate: | 0.111 |
| CYP2C19-inhibitor: | 0.121 | CYP2C19-substrate: | 0.154 |
| CYP2C9-inhibitor: | 0.036 | CYP2C9-substrate: | 0.593 |
| CYP2D6-inhibitor: | 0.072 | CYP2D6-substrate: | 0.882 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.117 |
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ADMET: Excretion
| Clearance (CL): | 15.733 | Half-life (T1/2): | 0.9 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.221 |
| Drug-inuced Liver Injury (DILI): | 0.156 | AMES Toxicity: | 0.103 |
| Rat Oral Acute Toxicity: | 0.497 | Maximum Recommended Daily Dose: | 0.659 |
| Skin Sensitization: | 0.576 | Carcinogencity: | 0.531 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.046 |
| Respiratory Toxicity: | 0.283 |
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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 | ||
| ENC006141 |  |
0.386 | D0R8PX |  |
0.647 | ||
| ENC005475 |  |
0.351 | D08QMX |  |
0.299 | ||
| ENC006140 |  |
0.306 | D03XES |  |
0.296 | ||
| ENC004397 |  |
0.306 | D0Z1FX |  |
0.291 | ||
| ENC005323 |  |
0.300 | D0T3HY |  |
0.289 | ||
| ENC005395 |  |
0.295 | D00ZFP |  |
0.282 | ||
| ENC002027 |  |
0.295 | D0P6VV |  |
0.270 | ||
| ENC002649 |  |
0.295 | D04QWE |  |
0.268 | ||
| ENC002432 |  |
0.295 | D06NXY |  |
0.265 | ||
| ENC002252 |  |
0.295 | D03DXN |  |
0.264 | ||