Chemoinformaics analysis of Isochavibetol
Molecular Weight | 164.204 | nRot | 2 |
Heavy Atom Molecular Weight | 152.108 | nRig | 7 |
Exact Molecular Weight | 164.084 | nRing | 1 |
Solubility: LogS | -2.131 | nHRing | 0 |
Solubility: LogP | 2.018 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 26.3055 |
nHD | 1 | BPOL | 13.7745 |
QED | 0.727 |
Synth | 2.016 |
Natural Product Likeliness | 1.091 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.796 |
HIA | 0.005 |
CACO-2 | -4.529 |
MDCK | 0.0000189 |
BBB | 0.206 |
PPB | 0.942926 |
VDSS | 1.413 |
FU | 0.0646984 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.952 |
CYP2c19-inh | 0.424 |
CYP2c19-sub | 0.588 |
CYP2c9-inh | 0.141 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.437 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.43 |
CYP3a4-sub | 0.377 |
CL | 11.217 |
T12 | 0.819 |
hERG | 0.041 |
Ames | 0.072 |
ROA | 0.033 |
SkinSen | 0.642 |
Carcinogencity | 0.44 |
EI | 0.988 |
Respiratory | 0.503 |
NR-Aromatase | 0.035 |
Antiviral | No |
Prediction | 0.886062 |