Chemoinformaics analysis of BUTYRIC-ACID
Molecular Weight | 88.106 | nRot | 2 |
Heavy Atom Molecular Weight | 80.042 | nRig | 1 |
Exact Molecular Weight | 88.0524 | nRing | 0 |
Solubility: LogS | 0.111 | nHRing | 0 |
Solubility: LogP | 0.945 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | 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 | 8 | 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 | 13.6183 |
nHD | 1 | BPOL | 8.89366 |
QED | 0.543 |
Synth | 1.744 |
Natural Product Likeliness | 0.484 |
NR-PPAR-gamma | 0.173 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.019 |
HIA | 0.011 |
CACO-2 | -4.807 |
MDCK | 0.000260239 |
BBB | 0.887 |
PPB | 0.431131 |
VDSS | 0.245 |
FU | 0.630338 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.23 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.136 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.93 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.24 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.045 |
CL | 7.386 |
T12 | 0.832 |
hERG | 0.009 |
Ames | 0.011 |
ROA | 0.154 |
SkinSen | 0.213 |
Carcinogencity | 0.11 |
EI | 0.993 |
Respiratory | 0.046 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.984927 |