Chemoinformaics analysis of ISOPULEGONE
Molecular Weight | 152.237 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 8 |
Exact Molecular Weight | 152.12 | nRing | 1 |
Solubility: LogS | -2.814 | nHRing | 0 |
Solubility: LogP | 2.755 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.488 |
Synth | 3.193 |
Natural Product Likeliness | 1.513 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.02 |
Pgp-sub | 0.003 |
HIA | 0.007 |
CACO-2 | -4.484 |
MDCK | 0.0000221 |
BBB | 0.84 |
PPB | 0.814116 |
VDSS | 0.799 |
FU | 0.267348 |
CYP1A2-inh | 0.708 |
CYP1A2-sub | 0.905 |
CYP2c19-inh | 0.482 |
CYP2c19-sub | 0.872 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.576 |
CYP2d6-inh | 0.153 |
CYP2d6-sub | 0.467 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.35 |
CL | 11.213 |
T12 | 0.733 |
hERG | 0.011 |
Ames | 0.044 |
ROA | 0.891 |
SkinSen | 0.84 |
Carcinogencity | 0.841 |
EI | 0.956 |
Respiratory | 0.953 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.91333 |