Chemoinformaics analysis of Cinnamonitrile
Molecular Weight | 129.162 | nRot | 1 |
Heavy Atom Molecular Weight | 122.106 | nRig | 8 |
Exact Molecular Weight | 129.058 | nRing | 1 |
Solubility: LogS | -2.764 | nHRing | 0 |
Solubility: LogP | 2.14 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | 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 | 7 | 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 | 20.7976 |
nHD | 0 | BPOL | 7.59245 |
QED | 0.533 |
Synth | 2.016 |
Natural Product Likeliness | 0.065 |
NR-PPAR-gamma | 0.861 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.44 |
MDCK | 0.0000196 |
BBB | 0.831 |
PPB | 0.876234 |
VDSS | 0.804 |
FU | 0.0661872 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.161 |
CYP2c19-inh | 0.81 |
CYP2c19-sub | 0.267 |
CYP2c9-inh | 0.526 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0.376 |
CYP2d6-sub | 0.739 |
CYP3a4-inh | 0.296 |
CYP3a4-sub | 0.341 |
CL | 6.549 |
T12 | 0.77 |
hERG | 0.078 |
Ames | 0.596 |
ROA | 0.035 |
SkinSen | 0.392 |
Carcinogencity | 0.594 |
EI | 0.996 |
Respiratory | 0.935 |
NR-Aromatase | 0.187 |
Antiviral | No |
Prediction | 0.882814 |