|
Name |
Pentadecyl hexanoate
|
Molecular Formula | C21H42O2 | |
IUPAC Name* |
pentadecyl hexanoate
|
|
SMILES |
CCCCCCCCCCCCCCCOC(=O)CCCCC
|
|
InChI |
InChI=1S/C21H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23-21(22)19-17-6-4-2/h3-20H2,1-2H3
|
|
InChIKey |
SEUYDDRXLZSABP-UHFFFAOYSA-N
|
|
Synonyms |
Pentadecyl hexanoate; WE(15:0/6:0); Hexanoic acid, pentadecyl ester; Pentadecyl hexanoate #; SCHEMBL965952; LMFA07010443
|
|
CAS | NA | |
PubChem CID | 539149 | |
ChEMBL ID | NA |
Chemical Classification: |
|
|
---|
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 |
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 |
Molecular Weight: | 326.6 | ALogp: | 9.2 |
HBD: | 0 | HBA: | 2 |
Rotatable Bonds: | 19 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
Heavy Atoms: | 23 | QED Weighted: | 0.197 |
Caco-2 Permeability: | -4.899 | MDCK Permeability: | 0.00001270 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.897 |
30% Bioavailability (F30%): | 0.999 |
Blood-Brain-Barrier Penetration (BBB): | 0.065 | Plasma Protein Binding (PPB): | 97.11% |
Volume Distribution (VD): | 2.617 | Fu: | 1.50% |
CYP1A2-inhibitor: | 0.233 | CYP1A2-substrate: | 0.176 |
CYP2C19-inhibitor: | 0.374 | CYP2C19-substrate: | 0.059 |
CYP2C9-inhibitor: | 0.121 | CYP2C9-substrate: | 0.93 |
CYP2D6-inhibitor: | 0.268 | CYP2D6-substrate: | 0.035 |
CYP3A4-inhibitor: | 0.316 | CYP3A4-substrate: | 0.048 |
Clearance (CL): | 5.624 | Half-life (T1/2): | 0.15 |
hERG Blockers: | 0.392 | Human Hepatotoxicity (H-HT): | 0.011 |
Drug-inuced Liver Injury (DILI): | 0.245 | AMES Toxicity: | 0.004 |
Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.012 |
Skin Sensitization: | 0.961 | Carcinogencity: | 0.05 |
Eye Corrosion: | 0.963 | Eye Irritation: | 0.965 |
Respiratory Toxicity: | 0.861 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001234 | 0.881 | D07ILQ | 0.615 | ||||
ENC000765 | 0.880 | D00FGR | 0.549 | ||||
ENC000258 | 0.817 | D00AOJ | 0.547 | ||||
ENC001243 | 0.808 | D0Z5SM | 0.538 | ||||
ENC000575 | 0.800 | D00MLW | 0.485 | ||||
ENC000419 | 0.783 | D05ATI | 0.468 | ||||
ENC000601 | 0.750 | D0O1PH | 0.467 | ||||
ENC000280 | 0.750 | D0T9TJ | 0.426 | ||||
ENC000497 | 0.743 | D00STJ | 0.406 | ||||
ENC000474 | 0.737 | D0AY9Q | 0.367 |