NPs Basic Information
|
Name |
2-Methyl-1-hexadecanol
|
| Molecular Formula | C17H36O | |
| IUPAC Name* |
2-methylhexadecan-1-ol
|
|
| SMILES |
CCCCCCCCCCCCCCC(C)CO
|
|
| InChI |
InChI=1S/C17H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h17-18H,3-16H2,1-2H3
|
|
| InChIKey |
FCSBKDJGLIURSH-UHFFFAOYSA-N
|
|
| Synonyms |
2-METHYL-1-HEXADECANOL; 2-Methylhexadecan-1-ol; 2490-48-4; 68526-87-4; 1-Hexadecanol, 2-methyl-; 2-Methyl-1-hexadecanol #; SCHEMBL704286; DTXSID70947791
|
|
| CAS | 2490-48-4 | |
| PubChem CID | 17218 | |
| 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: | 256.5 | ALogp: | 7.7 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.387 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.646 | MDCK Permeability: | 0.00001170 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.25 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.094 | Plasma Protein Binding (PPB): | 98.05% |
| Volume Distribution (VD): | 2.957 | Fu: | 1.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.342 | CYP1A2-substrate: | 0.194 |
| CYP2C19-inhibitor: | 0.361 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.141 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.061 | CYP2D6-substrate: | 0.059 |
| CYP3A4-inhibitor: | 0.171 | CYP3A4-substrate: | 0.054 |
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ADMET: Excretion
| Clearance (CL): | 5.333 | Half-life (T1/2): | 0.128 |
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ADMET: Toxicity
| hERG Blockers: | 0.156 | Human Hepatotoxicity (H-HT): | 0.012 |
| Drug-inuced Liver Injury (DILI): | 0.082 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.966 | Eye Irritation: | 0.931 |
| Respiratory Toxicity: | 0.501 |
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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 | ||
| ENC000809 |  |
0.821 | D07ILQ |  |
0.586 | ||
| ENC000803 |  |
0.768 | D0Z5SM |  |
0.567 | ||
| ENC000489 |  |
0.759 | D00AOJ |  |
0.532 | ||
| ENC001143 |  |
0.750 | D05ATI |  |
0.485 | ||
| ENC000426 |  |
0.732 | D0P1RL |  |
0.470 | ||
| ENC000488 |  |
0.721 | D00FGR |  |
0.465 | ||
| ENC000781 |  |
0.714 | D0O1PH |  |
0.463 | ||
| ENC000423 |  |
0.709 | D0T9TJ |  |
0.393 | ||
| ENC000626 |  |
0.708 | D05QNO |  |
0.356 | ||
| ENC000968 |  |
0.707 | D00STJ |  |
0.331 | ||