Chemoinformaics analysis of linoleic
Molecular Weight | 280.452 | nRot | 14 |
Heavy Atom Molecular Weight | 248.196 | nRig | 3 |
Exact Molecular Weight | 280.24 | nRing | 0 |
Solubility: LogS | -3.192 | nHRing | 0 |
Solubility: LogP | 4.597 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 1 | APOL | 53.0014 |
nHD | 1 | BPOL | 32.9706 |
QED | 0.318 |
Synth | 2.292 |
Natural Product Likeliness | 1.187 |
NR-PPAR-gamma | 0.984 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.036 |
CACO-2 | -5.076 |
MDCK | 0.0000573 |
BBB | 0.014 |
PPB | 0.987016 |
VDSS | 0.626 |
FU | 0.0046488 |
CYP1A2-inh | 0.256 |
CYP1A2-sub | 0.427 |
CYP2c19-inh | 0.147 |
CYP2c19-sub | 0.156 |
CYP2c9-inh | 0.308 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.866 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.036 |
CL | 3.085 |
T12 | 0.875 |
hERG | 0.031 |
Ames | 0.106 |
ROA | 0.038 |
SkinSen | 0.948 |
Carcinogencity | 0.351 |
EI | 0.86 |
Respiratory | 0.719 |
NR-Aromatase | 0.108 |
Antiviral | Yes |
Prediction | 0.571581 |