Chemoinformaics analysis of Isoferulic acid
Molecular Weight | 194.186 | nRot | 3 |
Heavy Atom Molecular Weight | 184.106 | nRig | 8 |
Exact Molecular Weight | 194.058 | nRing | 1 |
Solubility: LogS | -2.656 | nHRing | 0 |
Solubility: LogP | 1.347 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 26.5759 |
nHD | 2 | BPOL | 12.6361 |
QED | 0.715 |
Synth | 1.91 |
Natural Product Likeliness | 0.908 |
NR-PPAR-gamma | 0.168 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.427 |
HIA | 0.014 |
CACO-2 | -4.716 |
MDCK | 0.00000849 |
BBB | 0.149 |
PPB | 0.776023 |
VDSS | 0.293 |
FU | 0.104357 |
CYP1A2-inh | 0.115 |
CYP1A2-sub | 0.288 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.072 |
CYP2c9-sub | 0.721 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.239 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.04 |
CL | 6.825 |
T12 | 0.91 |
hERG | 0.009 |
Ames | 0.089 |
ROA | 0.058 |
SkinSen | 0.797 |
Carcinogencity | 0.635 |
EI | 0.986 |
Respiratory | 0.414 |
NR-Aromatase | 0.026 |
Antiviral | No |
Prediction | 0.873498 |