NPs Basic Information
|
Name |
2-Isopropyl-5-methyl-1-heptanol
|
| Molecular Formula | C11H24O | |
| IUPAC Name* |
5-methyl-2-propan-2-ylheptan-1-ol
|
|
| SMILES |
CCC(C)CCC(CO)C(C)C
|
|
| InChI |
InChI=1S/C11H24O/c1-5-10(4)6-7-11(8-12)9(2)3/h9-12H,5-8H2,1-4H3
|
|
| InChIKey |
QKPITXQYXIOHTB-UHFFFAOYSA-N
|
|
| Synonyms |
2-Isopropyl-5-methyl-1-heptanol; 5-methyl-2-propan-2-ylheptan-1-ol; CHEBI:84281; 5-methyl-2-(propan-2-yl)heptan-1-ol; Q27157645
|
|
| CAS | NA | |
| PubChem CID | 545941 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 172.31 | ALogp: | 3.9 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.645 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.212 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.135 |
| 30% Bioavailability (F30%): | 0.258 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.771 | Plasma Protein Binding (PPB): | 91.03% |
| Volume Distribution (VD): | 1.152 | Fu: | 5.68% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.294 | CYP1A2-substrate: | 0.692 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.865 |
| CYP2C9-inhibitor: | 0.293 | CYP2C9-substrate: | 0.473 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.144 |
| CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.355 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.615 | Half-life (T1/2): | 0.365 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.035 |
| Drug-inuced Liver Injury (DILI): | 0.048 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.13 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.856 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.148 |
——————————————————————————————————————————
*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 | ||
| ENC000503 |  |
0.541 | D0Y7LD |  |
0.239 | ||
| ENC000768 |  |
0.541 | D0Y3KG |  |
0.239 | ||
| ENC001129 |  |
0.465 | D08QME |  |
0.232 | ||
| ENC000903 |  |
0.462 | D00WUF |  |
0.204 | ||
| ENC000806 |  |
0.449 | D03LGY |  |
0.200 | ||
| ENC000396 |  |
0.441 | D0K4MH |  |
0.194 | ||
| ENC000769 |  |
0.435 | D0K3ZR |  |
0.188 | ||
| ENC000582 |  |
0.432 | D08HUC |  |
0.188 | ||
| ENC001130 |  |
0.432 | D0M1PQ |  |
0.188 | ||
| ENC000581 |  |
0.429 | D0ZK8H |  |
0.186 | ||