Chemoinformaics analysis of CENTOIC-ACID
Molecular Weight | 166.22 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 9 |
Exact Molecular Weight | 166.099 | nRing | 2 |
Solubility: LogS | -2.677 | nHRing | 0 |
Solubility: LogP | 2.432 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 27.6391 |
nHD | 1 | BPOL | 14.9129 |
QED | 0.604 |
Synth | 4.228 |
Natural Product Likeliness | 2.446 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.011 |
CACO-2 | -4.924 |
MDCK | 0.0002903 |
BBB | 0.991 |
PPB | 0.686037 |
VDSS | 0.458 |
FU | 0.283528 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.239 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.952 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.28 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.114 |
CL | 5.352 |
T12 | 0.607 |
hERG | 0.004 |
Ames | 0.004 |
ROA | 0.107 |
SkinSen | 0.077 |
Carcinogencity | 0.136 |
EI | 0.629 |
Respiratory | 0.612 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.911325 |