NPs Basic Information
|
Name |
Pentane-2,3-diol
|
| Molecular Formula | C5H12O2 | |
| IUPAC Name* |
pentane-2,3-diol
|
|
| SMILES |
CCC(C(C)O)O
|
|
| InChI |
InChI=1S/C5H12O2/c1-3-5(7)4(2)6/h4-7H,3H2,1-2H3
|
|
| InChIKey |
XLMFDCKSFJWJTP-UHFFFAOYSA-N
|
|
| Synonyms |
Pentane-2,3-diol; 2,3-Pentanediol; 42027-23-6; EINECS 255-632-1; SCHEMBL37839; DTXSID20871390; MFCD00474530; AKOS022504354; AS-56713; CS-0243433; D93064; EN300-263649; Z1251352132
|
|
| CAS | 42027-23-6 | |
| PubChem CID | 123505 | |
| 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: | 104.15 | ALogp: | 0.3 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 7 | QED Weighted: | 0.536 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.49 | MDCK Permeability: | 0.00026069 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.031 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.341 | Plasma Protein Binding (PPB): | 10.15% |
| Volume Distribution (VD): | 1.121 | Fu: | 74.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.452 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.745 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.642 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.376 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.183 |
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ADMET: Excretion
| Clearance (CL): | 7.577 | Half-life (T1/2): | 0.758 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.067 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.814 |
| Respiratory Toxicity: | 0.047 |
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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 | ||
| ENC000016 |  |
0.500 | D08QGD |  |
0.240 | ||
| ENC001011 |  |
0.500 | D0ZK8H |  |
0.233 | ||
| ENC000889 |  |
0.364 | D08HUC |  |
0.216 | ||
| ENC005106 |  |
0.342 | D04YPN |  |
0.213 | ||
| ENC000057 |  |
0.333 | D00AMQ |  |
0.211 | ||
| ENC000307 |  |
0.333 | D09MXS |  |
0.205 | ||
| ENC001474 |  |
0.333 | D06HZY |  |
0.205 | ||
| ENC000289 |  |
0.308 | D0P7EK |  |
0.205 | ||
| ENC000141 |  |
0.300 | D08QME |  |
0.196 | ||
| ENC000396 |  |
0.296 | D00ZOF |  |
0.192 | ||