Chemoinformaics analysis of Octanenitrile
Molecular Weight | 125.215 | nRot | 5 |
Heavy Atom Molecular Weight | 110.095 | nRig | 1 |
Exact Molecular Weight | 125.12 | nRing | 0 |
Solubility: LogS | -3.337 | nHRing | 0 |
Solubility: LogP | 2.785 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | 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 | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 24.4619 |
nHD | 0 | BPOL | 15.6181 |
QED | 0.518 |
Synth | 1.913 |
Natural Product Likeliness | -0.025 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.371 |
MDCK | 0.0000285 |
BBB | 0.998 |
PPB | 0.811748 |
VDSS | 1.1 |
FU | 0.278347 |
CYP1A2-inh | 0.963 |
CYP1A2-sub | 0.676 |
CYP2c19-inh | 0.329 |
CYP2c19-sub | 0.155 |
CYP2c9-inh | 0.265 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.114 |
CL | 6.827 |
T12 | 0.746 |
hERG | 0.012 |
Ames | 0.011 |
ROA | 0.811 |
SkinSen | 0.746 |
Carcinogencity | 0.767 |
EI | 0.984 |
Respiratory | 0.977 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.954189 |