Chemoinformaics analysis of Pivalic acid
Molecular Weight | 102.133 | nRot | 0 |
Heavy Atom Molecular Weight | 92.053 | nRig | 1 |
Exact Molecular Weight | 102.068 | nRing | 0 |
Solubility: LogS | -0.42 | nHRing | 0 |
Solubility: LogP | 1.34 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 5 | 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 | 16.6219 |
nHD | 1 | BPOL | 10.9001 |
QED | 0.497 |
Synth | 1.841 |
Natural Product Likeliness | 0.249 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.003 |
HIA | 0.007 |
CACO-2 | -5.009 |
MDCK | 0.00018179 |
BBB | 0.967 |
PPB | 0.586885 |
VDSS | 0.497 |
FU | 0.623798 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.31 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.454 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.104 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.231 |
CL | 1.627 |
T12 | 0.74 |
hERG | 0.004 |
Ames | 0.011 |
ROA | 0.144 |
SkinSen | 0.191 |
Carcinogencity | 0.107 |
EI | 0.992 |
Respiratory | 0.046 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.946276 |