NPs Basic Information
|
Name |
2-Nitro-1-butanol
|
| Molecular Formula | C4H9NO3 | |
| IUPAC Name* |
2-nitrobutan-1-ol
|
|
| SMILES |
CCC(CO)[N+](=O)[O-]
|
|
| InChI |
InChI=1S/C4H9NO3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3
|
|
| InChIKey |
MHIHRIPETCJEMQ-UHFFFAOYSA-N
|
|
| Synonyms |
2-NITRO-1-BUTANOL; 2-Nitrobutanol; 2-Nitrobutan-1-ol; 1-Butanol, 2-nitro-; 609-31-4; NSC-3635; 830A2921CB; Caswell No. 601; CCRIS 5047; NSC 3635; EINECS 210-188-8; EPA Pesticide Chemical Code 056901; AI3-04493; UNII-830A2921CB; NSC3635; 2-nitro-n-butanol; 2-nitro-butan-1-ol; SCHEMBL635418; DTXSID9025748; AKOS006272892; Q27269372
|
|
| CAS | 609-31-4 | |
| PubChem CID | 11864 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 119.12 | ALogp: | 0.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.433 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.728 | MDCK Permeability: | 0.00117954 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.633 | Plasma Protein Binding (PPB): | 19.64% |
| Volume Distribution (VD): | 0.69 | Fu: | 72.47% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.318 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.649 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.311 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.171 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.182 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.071 | Half-life (T1/2): | 0.843 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.775 |
| Drug-inuced Liver Injury (DILI): | 0.137 | AMES Toxicity: | 0.05 |
| Rat Oral Acute Toxicity: | 0.616 | Maximum Recommended Daily Dose: | 0.132 |
| Skin Sensitization: | 0.532 | Carcinogencity: | 0.737 |
| Eye Corrosion: | 0.086 | Eye Irritation: | 0.918 |
| Respiratory Toxicity: | 0.43 |
——————————————————————————————————————————
*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 | ||
| ENC001474 |  |
0.346 | D0A2ZX |  |
0.238 | ||
| ENC000307 |  |
0.346 | D00AMQ |  |
0.238 | ||
| ENC000396 |  |
0.267 | D0A2HR |  |
0.208 | ||
| ENC001899 |  |
0.257 | D0X2IE |  |
0.207 | ||
| ENC000220 |  |
0.257 | D0V5IW |  |
0.200 | ||
| ENC000070 |  |
0.250 | D02UDJ |  |
0.194 | ||
| ENC001187 |  |
0.243 | D08QME |  |
0.184 | ||
| ENC000057 |  |
0.240 | D0Y3KG |  |
0.179 | ||
| ENC000147 |  |
0.240 | D0ZK8H |  |
0.176 | ||
| ENC000039 |  |
0.238 | D0G8SQ |  |
0.175 | ||