Chemoinformaics analysis of 2,4-Pentadienenitrile
Molecular Weight | 79.102 | nRot | 1 |
Heavy Atom Molecular Weight | 74.062 | nRig | 3 |
Exact Molecular Weight | 79.0422 | nRing | 0 |
Solubility: LogS | -1.251 | nHRing | 0 |
Solubility: LogP | 0.936 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 11 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 5 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | 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 | 12.784 |
nHD | 0 | BPOL | 5.58603 |
QED | 0.343 |
Synth | 3.812 |
Natural Product Likeliness | 1.822 |
NR-PPAR-gamma | 0.289 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.295 |
MDCK | 0.000026 |
BBB | 0.749 |
PPB | 0.376745 |
VDSS | 0.506 |
FU | 0.521624 |
CYP1A2-inh | 0.806 |
CYP1A2-sub | 0.146 |
CYP2c19-inh | 0.277 |
CYP2c19-sub | 0.557 |
CYP2c9-inh | 0.117 |
CYP2c9-sub | 0.942 |
CYP2d6-inh | 0.37 |
CYP2d6-sub | 0.872 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.217 |
CL | 6.65 |
T12 | 0.801 |
hERG | 0.006 |
Ames | 0.739 |
ROA | 0.936 |
SkinSen | 0.882 |
Carcinogencity | 0.871 |
EI | 0.996 |
Respiratory | 0.976 |
NR-Aromatase | 0.175 |
Antiviral | No |
Prediction | 0.909361 |