NPs Basic Information
|
Name |
(R)-(-)-14-Methyl-8-hexadecyn-1-ol
|
| Molecular Formula | C17H32O | |
| IUPAC Name* |
(14R)-14-methylhexadec-8-yn-1-ol
|
|
| SMILES |
CC[C@@H](C)CCCCC#CCCCCCCCO
|
|
| InChI |
InChI=1S/C17H32O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h17-18H,3-4,6,8-16H2,1-2H3/t17-/m1/s1
|
|
| InChIKey |
GGNPJEDYBWMUJF-QGZVFWFLSA-N
|
|
| Synonyms |
(R)-(-)-14-Methyl-8-hexadecyn-1-ol; 64566-18-3; 14-Methyl-8-hexadecyn-1-ol #; DTXSID601016004; [R,(?)]-14-Methyl-8-hexadecyne-1-ol
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|
| CAS | 64566-18-3 | |
| PubChem CID | 10944926 | |
| 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: | 252.4 | ALogp: | 6.4 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.391 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.587 | MDCK Permeability: | 0.00001120 |
| Pgp-inhibitor: | 0.248 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.984 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.35 | Plasma Protein Binding (PPB): | 97.30% |
| Volume Distribution (VD): | 1.336 | Fu: | 0.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.882 | CYP1A2-substrate: | 0.208 |
| CYP2C19-inhibitor: | 0.783 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.506 | CYP2C9-substrate: | 0.936 |
| CYP2D6-inhibitor: | 0.253 | CYP2D6-substrate: | 0.046 |
| CYP3A4-inhibitor: | 0.439 | CYP3A4-substrate: | 0.078 |
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ADMET: Excretion
| Clearance (CL): | 7.697 | Half-life (T1/2): | 0.268 |
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ADMET: Toxicity
| hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.251 |
| Skin Sensitization: | 0.957 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.942 |
| Respiratory Toxicity: | 0.24 |
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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 | ||
| ENC001596 |  |
0.698 | D0Y8DP |  |
0.333 | ||
| ENC000850 |  |
0.552 | D0P1RL |  |
0.326 | ||
| ENC000551 |  |
0.531 | D00AOJ |  |
0.326 | ||
| ENC000803 |  |
0.523 | D07ILQ |  |
0.321 | ||
| ENC001260 |  |
0.500 | D05ATI |  |
0.307 | ||
| ENC000809 |  |
0.500 | D0O1PH |  |
0.300 | ||
| ENC000549 |  |
0.485 | D0MM8N |  |
0.300 | ||
| ENC000587 |  |
0.480 | D0Z5SM |  |
0.296 | ||
| ENC000515 |  |
0.478 | D05QNO |  |
0.286 | ||
| ENC000517 |  |
0.477 | D0G2KD |  |
0.284 | ||