Chemoinformaics analysis of ISOPIPERITENONE
Molecular Weight | 150.221 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 8 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -2.022 | nHRing | 0 |
Solubility: LogP | 2.039 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 25 | 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 | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 26.8371 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.485 |
Synth | 3.198 |
Natural Product Likeliness | 2.154 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.07 |
Pgp-sub | 0.017 |
HIA | 0.006 |
CACO-2 | -4.476 |
MDCK | 0.0000202 |
BBB | 0.09 |
PPB | 0.887949 |
VDSS | 1.962 |
FU | 0.138754 |
CYP1A2-inh | 0.938 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.692 |
CYP2c19-sub | 0.89 |
CYP2c9-inh | 0.18 |
CYP2c9-sub | 0.709 |
CYP2d6-inh | 0.793 |
CYP2d6-sub | 0.641 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.456 |
CL | 5.312 |
T12 | 0.864 |
hERG | 0.014 |
Ames | 0.037 |
ROA | 0.752 |
SkinSen | 0.938 |
Carcinogencity | 0.788 |
EI | 0.973 |
Respiratory | 0.97 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.927663 |