Chemoinformaics analysis of Atraric Acid
Molecular Weight | 196.202 | nRot | 1 |
Heavy Atom Molecular Weight | 184.106 | nRig | 7 |
Exact Molecular Weight | 196.074 | nRing | 1 |
Solubility: LogS | -2.129 | nHRing | 0 |
Solubility: LogP | 2.515 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | 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 | 12 | 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 | 4 | APOL | 27.9095 |
nHD | 2 | BPOL | 14.6425 |
QED | 0.668 |
Synth | 2.233 |
Natural Product Likeliness | 1.082 |
NR-PPAR-gamma | 0.137 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.007 |
HIA | 0.013 |
CACO-2 | -4.677 |
MDCK | 0.000014 |
BBB | 0.368 |
PPB | 0.948758 |
VDSS | 0.541 |
FU | 0.0488404 |
CYP1A2-inh | 0.954 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.225 |
CYP2c19-sub | 0.339 |
CYP2c9-inh | 0.26 |
CYP2c9-sub | 0.726 |
CYP2d6-inh | 0.294 |
CYP2d6-sub | 0.464 |
CYP3a4-inh | 0.255 |
CYP3a4-sub | 0.233 |
CL | 14.35 |
T12 | 0.852 |
hERG | 0.011 |
Ames | 0.18 |
ROA | 0.056 |
SkinSen | 0.65 |
Carcinogencity | 0.042 |
EI | 0.962 |
Respiratory | 0.397 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.877065 |