Chemoinformaics analysis of 2-Pentenal, 4-methyl-
Molecular Weight | 98.145 | nRot | 2 |
Heavy Atom Molecular Weight | 88.065 | nRig | 2 |
Exact Molecular Weight | 98.0732 | nRing | 0 |
Solubility: LogS | -1.363 | nHRing | 0 |
Solubility: LogP | 1.56 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 17.4899 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.377 |
Synth | 3.132 |
Natural Product Likeliness | 2.291 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.005 |
CACO-2 | -4.23 |
MDCK | 0.0000305 |
BBB | 0.998 |
PPB | 0.520271 |
VDSS | 1.353 |
FU | 0.452339 |
CYP1A2-inh | 0.379 |
CYP1A2-sub | 0.225 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.873 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.533 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.599 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.294 |
CL | 6.695 |
T12 | 0.712 |
hERG | 0.014 |
Ames | 0.841 |
ROA | 0.92 |
SkinSen | 0.93 |
Carcinogencity | 0.884 |
EI | 0.994 |
Respiratory | 0.964 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.952376 |