Chemoinformaics analysis of Isophorone
Molecular Weight | 138.21 | nRot | 0 |
Heavy Atom Molecular Weight | 124.098 | nRig | 7 |
Exact Molecular Weight | 138.104 | nRing | 1 |
Solubility: LogS | -1.129 | nHRing | 0 |
Solubility: LogP | 1.546 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | 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 | 9 | 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 | 25.1671 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.502 |
Synth | 2.737 |
Natural Product Likeliness | 1.293 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.047 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.563 |
MDCK | 0.0000301 |
BBB | 0.959 |
PPB | 0.694068 |
VDSS | 0.73 |
FU | 0.479419 |
CYP1A2-inh | 0.145 |
CYP1A2-sub | 0.751 |
CYP2c19-inh | 0.801 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.276 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.866 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.292 |
CL | 6.648 |
T12 | 0.795 |
hERG | 0.013 |
Ames | 0.013 |
ROA | 0.06 |
SkinSen | 0.908 |
Carcinogencity | 0.861 |
EI | 0.947 |
Respiratory | 0.544 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.953797 |