Chemoinformaics analysis of 13-HYDROPEROXY-TRANS-9,TRANS-11-OCTADECADIENOIC-ACID
Molecular Weight | 312.45 | nRot | 15 |
Heavy Atom Molecular Weight | 280.194 | nRig | 3 |
Exact Molecular Weight | 312.23 | nRing | 0 |
Solubility: LogS | -3.436 | nHRing | 0 |
Solubility: LogP | 4.76 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 54.6054 |
nHD | 2 | BPOL | 32.9706 |
QED | 0.185 |
Synth | 3.133 |
Natural Product Likeliness | 1.988 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.068 |
Pgp-sub | 0.009 |
HIA | 0.022 |
CACO-2 | -5.036 |
MDCK | 0.0000354 |
BBB | 0.253 |
PPB | 0.977712 |
VDSS | 0.573 |
FU | 0.015338 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.451 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.763 |
CYP2c9-inh | 0.116 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.404 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.043 |
CL | 1.299 |
T12 | 0.764 |
hERG | 0.054 |
Ames | 0.468 |
ROA | 0.401 |
SkinSen | 0.966 |
Carcinogencity | 0.611 |
EI | 0.337 |
Respiratory | 0.949 |
NR-Aromatase | 0.785 |
Antiviral | Yes |
Prediction | 0.731011 |