Chemoinformaics analysis of 2-Pentenenitrile
Molecular Weight | 81.118 | nRot | 1 |
Heavy Atom Molecular Weight | 74.062 | nRig | 1 |
Exact Molecular Weight | 81.0578 | nRing | 0 |
Solubility: LogS | -6.741 | nHRing | 0 |
Solubility: LogP | 7.197 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | 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 | 7 | 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 | 14.1176 |
nHD | 0 | BPOL | 7.59245 |
QED | 0.303 |
Synth | 1.826 |
Natural Product Likeliness | 0.726 |
NR-PPAR-gamma | 0.101 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.654 |
MDCK | 0.0000134 |
BBB | 0.723 |
PPB | 0.990969 |
VDSS | 2.082 |
FU | 0.0159732 |
CYP1A2-inh | 0.716 |
CYP1A2-sub | 0.211 |
CYP2c19-inh | 0.542 |
CYP2c19-sub | 0.126 |
CYP2c9-inh | 0.243 |
CYP2c9-sub | 0.929 |
CYP2d6-inh | 0.222 |
CYP2d6-sub | 0.4 |
CYP3a4-inh | 0.545 |
CYP3a4-sub | 0.083 |
CL | 4.563 |
T12 | 0.118 |
hERG | 0.083 |
Ames | 0.012 |
ROA | 0.032 |
SkinSen | 0.958 |
Carcinogencity | 0.078 |
EI | 0.974 |
Respiratory | 0.352 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.959861 |