Chemoinformaics analysis of Octyl cyanide
Molecular Weight | 139.242 | nRot | 6 |
Heavy Atom Molecular Weight | 122.106 | nRig | 1 |
Exact Molecular Weight | 139.136 | nRing | 0 |
Solubility: LogS | -3.84 | nHRing | 0 |
Solubility: LogP | 3.307 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | 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 | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 27.4655 |
nHD | 0 | BPOL | 17.6245 |
QED | 0.518 |
Synth | 1.888 |
Natural Product Likeliness | -0.022 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.418 |
MDCK | 0.000026 |
BBB | 0.996 |
PPB | 0.872069 |
VDSS | 1.109 |
FU | 0.18851 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.562 |
CYP2c19-inh | 0.413 |
CYP2c19-sub | 0.123 |
CYP2c9-inh | 0.315 |
CYP2c9-sub | 0.887 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.092 |
CYP3a4-sub | 0.101 |
CL | 6.258 |
T12 | 0.669 |
hERG | 0.013 |
Ames | 0.01 |
ROA | 0.656 |
SkinSen | 0.786 |
Carcinogencity | 0.677 |
EI | 0.98 |
Respiratory | 0.976 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.945793 |