NPs Basic Information
|
Name |
2,3-Dimethyl-5-hexen-3-ol
|
| Molecular Formula | C8H16O | |
| IUPAC Name* |
2,3-dimethylhex-5-en-3-ol
|
|
| SMILES |
CC(C)C(C)(CC=C)O
|
|
| InChI |
InChI=1S/C8H16O/c1-5-6-8(4,9)7(2)3/h5,7,9H,1,6H2,2-4H3
|
|
| InChIKey |
YGYJSFXFOXFEOD-UHFFFAOYSA-N
|
|
| Synonyms |
2,3-Dimethyl-5-hexen-3-ol; 2,3-dimethylhex-5-en-3-ol; 19550-90-4; 5-Hexen-3-ol, 2,3-dimethyl-; 5-Hexen-3-ol,2,3-dimethyl-; SCHEMBL11645251; DTXSID60941329; MFCD00048321; AKOS006275106; AB92840; CS-0328406; FT-0755919; J-507035
|
|
| CAS | 19550-90-4 | |
| PubChem CID | 140557 | |
| 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: | 128.21 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.579 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.117 | MDCK Permeability: | 0.00002880 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.028 |
| 30% Bioavailability (F30%): | 0.301 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 68.73% |
| Volume Distribution (VD): | 1.155 | Fu: | 38.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.19 | CYP1A2-substrate: | 0.436 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.909 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.527 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.406 |
| CYP3A4-inhibitor: | 0.073 | CYP3A4-substrate: | 0.314 |
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ADMET: Excretion
| Clearance (CL): | 11.752 | Half-life (T1/2): | 0.705 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.381 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.93 | Eye Irritation: | 0.991 |
| Respiratory Toxicity: | 0.071 |
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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 | ||
| ENC000590 |  |
0.351 | D05TMQ |  |
0.196 | ||
| ENC000814 |  |
0.321 | D05BQK |  |
0.185 | ||
| ENC001709 |  |
0.270 | D0X2MB |  |
0.172 | ||
| ENC000147 |  |
0.269 | D0M1PQ |  |
0.171 | ||
| ENC000402 |  |
0.269 | D0ZK8H |  |
0.167 | ||
| ENC001828 |  |
0.250 | D0W0MF |  |
0.164 | ||
| ENC001734 |  |
0.250 | D00WUF |  |
0.163 | ||
| ENC001735 |  |
0.250 | D08HZC |  |
0.162 | ||
| ENC000145 |  |
0.235 | D0S8TD |  |
0.161 | ||
| ENC000619 |  |
0.235 | D06GIP |  |
0.159 | ||