Chemoinformaics analysis of BENZENEPROPANENITRILE
Molecular Weight | 131.178 | nRot | 2 |
Heavy Atom Molecular Weight | 122.106 | nRig | 7 |
Exact Molecular Weight | 131.074 | nRing | 1 |
Solubility: LogS | -2.478 | nHRing | 0 |
Solubility: LogP | 1.714 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
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 | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 22.1311 |
nHD | 0 | BPOL | 9.59886 |
QED | 0.603 |
Synth | 1.628 |
Natural Product Likeliness | -0.605 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.295 |
MDCK | 0.00011032 |
BBB | 0.99 |
PPB | 0.779608 |
VDSS | 2.2 |
FU | 0.210045 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.703 |
CYP2c19-inh | 0.57 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.168 |
CYP2c9-sub | 0.267 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.146 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.309 |
CL | 8.245 |
T12 | 0.853 |
hERG | 0.019 |
Ames | 0.12 |
ROA | 0.251 |
SkinSen | 0.373 |
Carcinogencity | 0.818 |
EI | 0.993 |
Respiratory | 0.967 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.893648 |