Chemoinformaics analysis of PHENYLACETONITRILE
Molecular Weight | 117.151 | nRot | 1 |
Heavy Atom Molecular Weight | 110.095 | nRig | 7 |
Exact Molecular Weight | 117.058 | nRing | 1 |
Solubility: LogS | -2.405 | nHRing | 0 |
Solubility: LogP | 1.443 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | 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 | 8 | 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 | 19.1276 |
nHD | 0 | BPOL | 7.59245 |
QED | 0.549 |
Synth | 1.577 |
Natural Product Likeliness | -0.965 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.257 |
MDCK | 0.00013465 |
BBB | 0.927 |
PPB | 0.578991 |
VDSS | 2.883 |
FU | 0.409791 |
CYP1A2-inh | 0.93 |
CYP1A2-sub | 0.498 |
CYP2c19-inh | 0.398 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.118 |
CYP2c9-sub | 0.287 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.36 |
CL | 10.174 |
T12 | 0.85 |
hERG | 0.013 |
Ames | 0.133 |
ROA | 0.156 |
SkinSen | 0.281 |
Carcinogencity | 0.746 |
EI | 0.988 |
Respiratory | 0.973 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.904946 |