Chemoinformaics analysis of Vaccenic Acid
Molecular Weight | 282.468 | nRot | 15 |
Heavy Atom Molecular Weight | 248.196 | nRig | 2 |
Exact Molecular Weight | 282.256 | nRing | 0 |
Solubility: LogS | -5.559 | nHRing | 0 |
Solubility: LogP | 7.131 | 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 | 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 | 34 | 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 | 54.335 |
nHD | 1 | BPOL | 34.977 |
QED | 0.291 |
Synth | 2.033 |
Natural Product Likeliness | 0.869 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.922 |
MDCK | 0.0000232 |
BBB | 0.101 |
PPB | 0.987626 |
VDSS | 0.74 |
FU | 0.0123849 |
CYP1A2-inh | 0.32 |
CYP1A2-sub | 0.183 |
CYP2c19-inh | 0.184 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.256 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.067 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.016 |
CL | 2.573 |
T12 | 0.546 |
hERG | 0.038 |
Ames | 0.004 |
ROA | 0.016 |
SkinSen | 0.951 |
Carcinogencity | 0.084 |
EI | 0.97 |
Respiratory | 0.704 |
NR-Aromatase | 0.149 |
Antiviral | Yes |
Prediction | 0.576912 |