NPs Basic Information
|
Name |
2,2,4-Trimethylpent-4-en-1-ol
|
| Molecular Formula | C8H16O | |
| IUPAC Name* |
2,2,4-trimethylpent-4-en-1-ol
|
|
| SMILES |
CC(=C)CC(C)(C)CO
|
|
| InChI |
InChI=1S/C8H16O/c1-7(2)5-8(3,4)6-9/h9H,1,5-6H2,2-4H3
|
|
| InChIKey |
IPCBOHBHGXVTER-UHFFFAOYSA-N
|
|
| Synonyms |
2,2,4-trimethylpent-4-en-1-ol; 53907-70-3; 2,2,4-Trimethyl-4-penten-1-ol; 4-Penten-1-ol, 2,2,4-trimethyl-; SCHEMBL10532985; 2.2.4-trimethylpent-4-en-1-ol; 2,2,4-Trimethyl-4-penten-1-ol #; ZINC140009336; EN300-1217987; F2147-6440
|
|
| CAS | NA | |
| PubChem CID | 543901 | |
| 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: | 2.5 |
| 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: | -4.324 | MDCK Permeability: | 0.00002050 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.937 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 47.48% |
| Volume Distribution (VD): | 1.718 | Fu: | 73.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.103 | CYP1A2-substrate: | 0.27 |
| CYP2C19-inhibitor: | 0.067 | CYP2C19-substrate: | 0.87 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.444 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.738 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.226 |
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ADMET: Excretion
| Clearance (CL): | 9.817 | Half-life (T1/2): | 0.729 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.032 |
| Drug-inuced Liver Injury (DILI): | 0.074 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.119 | Carcinogencity: | 0.419 |
| Eye Corrosion: | 0.811 | Eye Irritation: | 0.974 |
| Respiratory Toxicity: | 0.045 |
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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 | ||
| ENC000453 |  |
0.370 | D07SJT |  |
0.224 | ||
| ENC000389 |  |
0.273 | D0FM2P |  |
0.222 | ||
| ENC001037 |  |
0.265 | D0C1QZ |  |
0.219 | ||
| ENC000532 |  |
0.258 | D08HZC |  |
0.194 | ||
| ENC000590 |  |
0.250 | D0K5CB |  |
0.175 | ||
| ENC001835 |  |
0.244 | D0SS4P |  |
0.175 | ||
| ENC001727 |  |
0.243 | D02ZJI |  |
0.175 | ||
| ENC000719 |  |
0.242 | D0Q9HF |  |
0.175 | ||
| ENC000561 |  |
0.237 | D01FJT |  |
0.174 | ||
| ENC001610 |  |
0.237 | D0M1PQ |  |
0.171 | ||