NPs Basic Information
|
Name |
10-Methyl-1-dodecanol
|
| Molecular Formula | C13H28O | |
| IUPAC Name* |
10-methyldodecan-1-ol
|
|
| SMILES |
CCC(C)CCCCCCCCCO
|
|
| InChI |
InChI=1S/C13H28O/c1-3-13(2)11-9-7-5-4-6-8-10-12-14/h13-14H,3-12H2,1-2H3
|
|
| InChIKey |
PVVKVEDVVCORDX-UHFFFAOYSA-N
|
|
| Synonyms |
10-methyl-1-dodecanol; 10-methyl-dodecan-1-ol; 1-Dodecanol, 10-methyl-; LMFA05000035; 81041-90-9; SCHEMBL352463; DTXSID70415268
|
|
| CAS | 81041-90-9 | |
| PubChem CID | 5283287 | |
| 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: | 200.36 | ALogp: | 5.4 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.505 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.421 | MDCK Permeability: | 0.00001600 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.341 |
| 30% Bioavailability (F30%): | 0.964 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.581 | Plasma Protein Binding (PPB): | 95.42% |
| Volume Distribution (VD): | 1.842 | Fu: | 2.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.876 | CYP1A2-substrate: | 0.29 |
| CYP2C19-inhibitor: | 0.411 | CYP2C19-substrate: | 0.072 |
| CYP2C9-inhibitor: | 0.374 | CYP2C9-substrate: | 0.724 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.049 |
| CYP3A4-inhibitor: | 0.091 | CYP3A4-substrate: | 0.086 |
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ADMET: Excretion
| Clearance (CL): | 8.178 | Half-life (T1/2): | 0.252 |
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ADMET: Toxicity
| hERG Blockers: | 0.078 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.931 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.968 |
| Respiratory Toxicity: | 0.436 |
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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 | ||
| ENC000850 |  |
0.773 | D05ATI |  |
0.387 | ||
| ENC002086 |  |
0.698 | D0MM8N |  |
0.382 | ||
| ENC000551 |  |
0.686 | D05QNO |  |
0.381 | ||
| ENC000274 |  |
0.659 | D0Y8DP |  |
0.379 | ||
| ENC000803 |  |
0.642 | D00AOJ |  |
0.377 | ||
| ENC000549 |  |
0.618 | D07ILQ |  |
0.375 | ||
| ENC000276 |  |
0.617 | D0P1RL |  |
0.375 | ||
| ENC000809 |  |
0.607 | D0Z5SM |  |
0.348 | ||
| ENC001260 |  |
0.607 | D0G2KD |  |
0.347 | ||
| ENC000490 |  |
0.596 | D0O1PH |  |
0.346 | ||