Chemoinformaics analysis of Hexanenitrile
Molecular Weight | 97.161 | nRot | 3 |
Heavy Atom Molecular Weight | 86.073 | nRig | 1 |
Exact Molecular Weight | 97.0891 | nRing | 0 |
Solubility: LogS | -2.232 | nHRing | 0 |
Solubility: LogP | 1.729 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 18.4547 |
nHD | 0 | BPOL | 11.6053 |
QED | 0.495 |
Synth | 2.009 |
Natural Product Likeliness | -0.184 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.008 |
HIA | 0.003 |
CACO-2 | -4.278 |
MDCK | 0.0000346 |
BBB | 0.998 |
PPB | 0.584377 |
VDSS | 1.065 |
FU | 0.502816 |
CYP1A2-inh | 0.946 |
CYP1A2-sub | 0.804 |
CYP2c19-inh | 0.165 |
CYP2c19-sub | 0.161 |
CYP2c9-inh | 0.097 |
CYP2c9-sub | 0.749 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.144 |
CL | 7.928 |
T12 | 0.831 |
hERG | 0.011 |
Ames | 0.013 |
ROA | 0.951 |
SkinSen | 0.606 |
Carcinogencity | 0.873 |
EI | 0.99 |
Respiratory | 0.98 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.947354 |