NPs Basic Information
|
Name |
3-Phenylpropane-1,2-diol
|
| Molecular Formula | C9H12O2 | |
| IUPAC Name* |
3-phenylpropane-1,2-diol
|
|
| SMILES |
C1=CC=C(C=C1)CC(CO)O
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|
| InChI |
InChI=1S/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
|
|
| InChIKey |
JHWQMXKQJVAWKI-UHFFFAOYSA-N
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|
| Synonyms |
3-phenylpropane-1,2-diol; 17131-14-5; 1,2-Propanediol,3-phenyl-; 3-phenyl-1,2-propanediol; SCHEMBL25158; DTXSID80277814; NSC4322; NSC-4322; AKOS017514819; DA-09349; CS-0354803; FT-0729128; EN300-1240454
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|
| CAS | 17131-14-5 | |
| PubChem CID | 220862 | |
| 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: | 152.19 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.678 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.681 | MDCK Permeability: | 0.00034989 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.205 | 20% Bioavailability (F20%): | 0.96 |
| 30% Bioavailability (F30%): | 0.955 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.387 | Plasma Protein Binding (PPB): | 44.86% |
| Volume Distribution (VD): | 1.754 | Fu: | 58.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.269 | CYP1A2-substrate: | 0.115 |
| CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.195 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.134 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.264 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.469 |
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ADMET: Excretion
| Clearance (CL): | 10.408 | Half-life (T1/2): | 0.817 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.055 |
| Drug-inuced Liver Injury (DILI): | 0.048 | AMES Toxicity: | 0.028 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.267 | Carcinogencity: | 0.104 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.02 |
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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 | ||
| ENC000845 |  |
0.628 | D05OIS |  |
0.588 | ||
| ENC000014 |  |
0.588 | D0T3LF |  |
0.553 | ||
| ENC002915 |  |
0.587 | D05BMG |  |
0.553 | ||
| ENC000128 |  |
0.583 | D0R1CR |  |
0.524 | ||
| ENC001819 |  |
0.561 | D0P6UB |  |
0.512 | ||
| ENC000173 |  |
0.553 | D0P9AC |  |
0.463 | ||
| ENC000130 |  |
0.524 | D0S2UG |  |
0.458 | ||
| ENC000205 |  |
0.500 | D0J2MJ |  |
0.449 | ||
| ENC000203 |  |
0.500 | D0X5WJ |  |
0.429 | ||
| ENC000217 |  |
0.500 | D0U0RZ |  |
0.419 | ||