Chemoinformaics analysis of ETHYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE
Molecular Weight | 306.49 | nRot | 14 |
Heavy Atom Molecular Weight | 272.218 | nRig | 20 |
Exact Molecular Weight | 306.256 | nRing | 0 |
Solubility: LogS | -4.468 | nHRing | 0 |
Solubility: LogP | 6.552 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 57.675 |
nHD | 0 | BPOL | 36.713 |
QED | 0.128 |
Synth | 5.044 |
Natural Product Likeliness | 2.404 |
NR-PPAR-gamma | 0.437 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.978 |
Pgp-sub | 0.002 |
HIA | 0.251 |
CACO-2 | -4.812 |
MDCK | 0.0000177 |
BBB | 0.918 |
PPB | 0.97418 |
VDSS | 1.952 |
FU | 0.0290598 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.129 |
CYP2c19-inh | 0.214 |
CYP2c19-sub | 0.618 |
CYP2c9-inh | 0.377 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0.772 |
CYP3a4-sub | 0.102 |
CL | 4.181 |
T12 | 0.005 |
hERG | 0.51 |
Ames | 0.092 |
ROA | 0.901 |
SkinSen | 0.299 |
Carcinogencity | 0.062 |
EI | 0.007 |
Respiratory | 0.971 |
NR-Aromatase | 0.982 |
Antiviral | Yes |
Prediction | 0.526075 |