NPs Basic Information
|
Name |
Cyclopentadecanol
|
| Molecular Formula | C15H30O | |
| IUPAC Name* |
cyclopentadecanol
|
|
| SMILES |
C1CCCCCCCC(CCCCCC1)O
|
|
| InChI |
InChI=1S/C15H30O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h15-16H,1-14H2
|
|
| InChIKey |
FFVHXGZXDRXFLQ-UHFFFAOYSA-N
|
|
| Synonyms |
Cyclopentadecanol; 4727-17-7; Normuscol; UNII-AX02BP4A5S; AX02BP4A5S; Hydroxycyclopentadecane; Cyclopentadecan-1-ol; EINECS 225-221-1; EXALTOL; AI3-37207; SCHEMBL811994; DTXSID5063578; ZINC5133744; MFCD00039425; AKOS024286277; DB-051439; CS-0452714; FT-0635412; D89420; Q27274159
|
|
| CAS | 4727-17-7 | |
| PubChem CID | 107327 | |
| 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: | 226.4 | ALogp: | 5.4 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.6 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.738 | MDCK Permeability: | 0.00002540 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.658 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.468 |
| 30% Bioavailability (F30%): | 0.91 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.306 | Plasma Protein Binding (PPB): | 97.44% |
| Volume Distribution (VD): | 1.466 | Fu: | 1.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.374 | CYP1A2-substrate: | 0.204 |
| CYP2C19-inhibitor: | 0.368 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.148 | CYP2C9-substrate: | 0.951 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.093 |
| CYP3A4-inhibitor: | 0.149 | CYP3A4-substrate: | 0.05 |
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ADMET: Excretion
| Clearance (CL): | 6.433 | Half-life (T1/2): | 0.142 |
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ADMET: Toxicity
| hERG Blockers: | 0.149 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.059 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.985 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.675 |
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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 | ||
| ENC000324 |  |
0.694 | D00SBN |  |
0.372 | ||
| ENC000893 |  |
0.686 | D08VSI |  |
0.292 | ||
| ENC000323 |  |
0.638 | D0S5NG |  |
0.283 | ||
| ENC001017 |  |
0.590 | D09GFL |  |
0.273 | ||
| ENC001146 |  |
0.507 | D07XJM |  |
0.264 | ||
| ENC001147 |  |
0.434 | D0L0MK |  |
0.256 | ||
| ENC000170 |  |
0.383 | D04URO |  |
0.243 | ||
| ENC000251 |  |
0.383 | D02LRQ |  |
0.239 | ||
| ENC000183 |  |
0.362 | D0R1WR |  |
0.239 | ||
| ENC001230 |  |
0.336 | D0N4PZ |  |
0.237 | ||