Chemoinformaics analysis of cis-9,12-octadecadienoic acid
Molecular Weight | 384.608 | nRot | 17 |
Heavy Atom Molecular Weight | 344.288 | nRig | 9 |
Exact Molecular Weight | 384.314 | nRing | 1 |
Solubility: LogS | -3.084 | nHRing | 0 |
Solubility: LogP | 5.083 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 71.4237 |
nHD | 2 | BPOL | 40.9963 |
QED | 0.18 |
Synth | 2.428 |
Natural Product Likeliness | 0.215 |
NR-PPAR-gamma | 0.103 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.032 |
CACO-2 | -4.986 |
MDCK | 0.0000378 |
BBB | 0.285 |
PPB | 0.974868 |
VDSS | 1.434 |
FU | 0.00743237 |
CYP1A2-inh | 0.209 |
CYP1A2-sub | 0.457 |
CYP2c19-inh | 0.751 |
CYP2c19-sub | 0.348 |
CYP2c9-inh | 0.442 |
CYP2c9-sub | 0.817 |
CYP2d6-inh | 0.949 |
CYP2d6-sub | 0.529 |
CYP3a4-inh | 0.938 |
CYP3a4-sub | 0.18 |
CL | 5.658 |
T12 | 0.906 |
hERG | 0.196 |
Ames | 0.383 |
ROA | 0.079 |
SkinSen | 0.952 |
Carcinogencity | 0.418 |
EI | 0.031 |
Respiratory | 0.839 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.656058 |