NPs Basic Information
|
Name |
1,2-Propanediol, 1-phenyl-, (1R,2R)-
|
| Molecular Formula | C9H12O2 | |
| IUPAC Name* |
(1R,2R)-1-phenylpropane-1,2-diol
|
|
| SMILES |
C[C@H]([C@@H](C1=CC=CC=C1)O)O
|
|
| InChI |
InChI=1S/C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9+/m1/s1
|
|
| InChIKey |
MZQZXSHFWDHNOW-APPZFPTMSA-N
|
|
| Synonyms |
(1r,2r)-1-phenyl-1,2-propanediol; 1,2-Propanediol, 1-phenyl-, (1R,2R)-; 40421-51-0; (1R,2R)-1-PHENYLPROPANE-1,2-DIOL; SCHEMBL517001; DTXSID10434019; ZINC2039191; AKOS006277762
|
|
| CAS | 40421-51-0 | |
| PubChem CID | 10009279 | |
| 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: | 1.1 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.675 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.732 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.453 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.669 | Plasma Protein Binding (PPB): | 62.84% |
| Volume Distribution (VD): | 1.908 | Fu: | 36.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.155 | CYP1A2-substrate: | 0.326 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.316 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.377 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.324 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.307 |
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ADMET: Excretion
| Clearance (CL): | 4.371 | Half-life (T1/2): | 0.739 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.065 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.096 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.975 |
| 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 | ||
| ENC001934 |  |
1.000 | D00HHS |  |
0.658 | ||
| ENC000191 |  |
0.571 | D0LG8E |  |
0.658 | ||
| ENC000173 |  |
0.568 | D05BMG |  |
0.415 | ||
| ENC001033 |  |
0.467 | D0T3LF |  |
0.415 | ||
| ENC000654 |  |
0.452 | D04EYC |  |
0.409 | ||
| ENC000052 |  |
0.429 | D05OIS |  |
0.395 | ||
| ENC000064 |  |
0.429 | D0P6UB |  |
0.386 | ||
| ENC001005 |  |
0.419 | D0X9RY |  |
0.341 | ||
| ENC001819 |  |
0.400 | D0R1CR |  |
0.340 | ||
| ENC004714 |  |
0.400 | D0U0RZ |  |
0.333 | ||