Chemoinformaics analysis of BUTANOIC ACID
Molecular Weight | 87.098 | nRot | 2 |
Heavy Atom Molecular Weight | 80.042 | nRig | 6 |
Exact Molecular Weight | 87.0441 | nRing | 0 |
Solubility: LogS | -2.205 | nHRing | 0 |
Solubility: LogP | 2.369 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 12.9516 |
nHD | 1 | BPOL | 7.89045 |
QED | 0.562 |
Synth | 2.822 |
Natural Product Likeliness | 2.028 |
NR-PPAR-gamma | 0.938 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.783 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.406 |
MDCK | 0.0000565 |
BBB | 0.976 |
PPB | 0.765794 |
VDSS | 0.633 |
FU | 0.295992 |
CYP1A2-inh | 0.19 |
CYP1A2-sub | 0.174 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.457 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.855 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.451 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.24 |
CL | 9.815 |
T12 | 0.77 |
hERG | 0.013 |
Ames | 0.036 |
ROA | 0.015 |
SkinSen | 0.881 |
Carcinogencity | 0.816 |
EI | 0.916 |
Respiratory | 0.084 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.985927 |