Chemoinformaics analysis of 3-METHYLBUTANENITRILE
Molecular Weight | 83.134 | nRot | 1 |
Heavy Atom Molecular Weight | 74.062 | nRig | 30 |
Exact Molecular Weight | 83.0735 | nRing | 0 |
Solubility: LogS | -4.376 | nHRing | 0 |
Solubility: LogP | 2.922 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 15.4511 |
nHD | 0 | BPOL | 9.59886 |
QED | 0.45 |
Synth | 4.7 |
Natural Product Likeliness | 2.096 |
NR-PPAR-gamma | 0.53 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.936 |
Pgp-sub | 0.002 |
HIA | 0.12 |
CACO-2 | -4.869 |
MDCK | 0.0000159 |
BBB | 0.83 |
PPB | 0.684488 |
VDSS | 0.645 |
FU | 0.265846 |
CYP1A2-inh | 0.081 |
CYP1A2-sub | 0.21 |
CYP2c19-inh | 0.208 |
CYP2c19-sub | 0.163 |
CYP2c9-inh | 0.576 |
CYP2c9-sub | 0.282 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.877 |
CYP3a4-sub | 0.382 |
CL | 15.376 |
T12 | 0.615 |
hERG | 0.044 |
Ames | 0.007 |
ROA | 0.75 |
SkinSen | 0.038 |
Carcinogencity | 0.059 |
EI | 0.009 |
Respiratory | 0.903 |
NR-Aromatase | 0.179 |
Antiviral | No |
Prediction | 0.944861 |