Chemoinformaics analysis of METHYL BUTYRIC ACID
Molecular Weight | 102.133 | nRot | 2 |
Heavy Atom Molecular Weight | 92.053 | nRig | 1 |
Exact Molecular Weight | 102.068 | nRing | 0 |
Solubility: LogS | -0.35 | nHRing | 0 |
Solubility: LogP | 1.269 | 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 | 0.567 |
Synth | 2.51 |
Natural Product Likeliness | 1.055 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.007 |
CACO-2 | -4.65 |
MDCK | 0.0000995 |
BBB | 0.971 |
PPB | 0.431496 |
VDSS | 0.37 |
FU | 0.523923 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.33 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.278 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.814 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.19 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.069 |
CL | 6.575 |
T12 | 0.81 |
hERG | 0.008 |
Ames | 0.006 |
ROA | 0.199 |
SkinSen | 0.179 |
Carcinogencity | 0.047 |
EI | 0.994 |
Respiratory | 0.199 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.942276 |