Chemoinformaics analysis of Tetradecanenitrile
Molecular Weight | 209.377 | nRot | 11 |
Heavy Atom Molecular Weight | 182.161 | nRig | 1 |
Exact Molecular Weight | 209.214 | nRing | 0 |
Solubility: LogS | -6.357 | nHRing | 0 |
Solubility: LogP | 5.715 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 42.4834 |
nHD | 0 | BPOL | 27.6566 |
QED | 0.428 |
Synth | 1.874 |
Natural Product Likeliness | -0.015 |
NR-PPAR-gamma | 0.156 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.032 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.665 |
MDCK | 0.000018 |
BBB | 0.679 |
PPB | 0.970413 |
VDSS | 1.482 |
FU | 0.0216133 |
CYP1A2-inh | 0.584 |
CYP1A2-sub | 0.209 |
CYP2c19-inh | 0.463 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.157 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.231 |
CYP3a4-sub | 0.058 |
CL | 4.22 |
T12 | 0.277 |
hERG | 0.023 |
Ames | 0.008 |
ROA | 0.094 |
SkinSen | 0.922 |
Carcinogencity | 0.19 |
EI | 0.952 |
Respiratory | 0.966 |
NR-Aromatase | 0.041 |
Antiviral | Yes |
Prediction | 0.798852 |