NPs Basic Information
|
Name |
(R)-4-(4-hydroxyphenyl)butane-1,3-diol
|
| Molecular Formula | C10H14O3 | |
| IUPAC Name* |
4-(4-hydroxyphenyl)butane-1,3-diol
|
|
| SMILES |
OCCC(O)Cc1ccc(O)cc1
|
|
| InChI |
InChI=1S/C10H14O3/c11-6-5-10(13)7-8-1-3-9(12)4-2-8/h1-4,10-13H,5-7H2/t10-/m0/s1
|
|
| InChIKey |
RBYQMTJWFLKUFS-JTQLQIEISA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 182.22 | ALogp: | 0.7 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.653 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.582 | MDCK Permeability: | 0.00006070 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.109 |
| Human Intestinal Absorption (HIA): | 0.724 | 20% Bioavailability (F20%): | 0.997 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.115 | Plasma Protein Binding (PPB): | 26.69% |
| Volume Distribution (VD): | 3.976 | Fu: | 71.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.069 | CYP1A2-substrate: | 0.237 |
| CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.379 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.849 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.367 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.402 |
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ADMET: Excretion
| Clearance (CL): | 13.276 | Half-life (T1/2): | 0.856 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.064 |
| Drug-inuced Liver Injury (DILI): | 0.02 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.07 | Maximum Recommended Daily Dose: | 0.498 |
| Skin Sensitization: | 0.905 | Carcinogencity: | 0.22 |
| Eye Corrosion: | 0.202 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC000350 |  |
0.600 | D0W1RY |  |
0.523 | ||
| ENC000129 |  |
0.511 | D01CRB |  |
0.511 | ||
| ENC002666 |  |
0.500 | D03UOT |  |
0.415 | ||
| ENC001493 |  |
0.500 | D0B3QM |  |
0.404 | ||
| ENC000006 |  |
0.467 | D04XEG |  |
0.386 | ||
| ENC000676 |  |
0.455 | D0J7RK |  |
0.361 | ||
| ENC000740 |  |
0.455 | D00LFB |  |
0.357 | ||
| ENC005811 |  |
0.453 | D06KYN |  |
0.347 | ||
| ENC005812 |  |
0.453 | D0S2BV |  |
0.345 | ||
| ENC003452 |  |
0.441 | D0U5QK |  |
0.320 | ||