Chemoinformaics analysis of GENTROGENIN
Molecular Weight | 428.613 | nRot | 0 |
Heavy Atom Molecular Weight | 388.293 | nRig | 31 |
Exact Molecular Weight | 428.293 | nRing | 6 |
Solubility: LogS | -4.964 | nHRing | 2 |
Solubility: LogP | 4.161 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 74.9697 |
nHD | 1 | BPOL | 44.4683 |
QED | 0.558 |
Synth | 5.408 |
Natural Product Likeliness | 3.285 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.441 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.816 |
MDCK | 0.0000454 |
BBB | 0.945 |
PPB | 0.918952 |
VDSS | 1.865 |
FU | 0.0291112 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.444 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.951 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.105 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.741 |
CYP3a4-inh | 0.256 |
CYP3a4-sub | 0.719 |
CL | 22.942 |
T12 | 0.049 |
hERG | 0.008 |
Ames | 0.019 |
ROA | 0.939 |
SkinSen | 0.047 |
Carcinogencity | 0.754 |
EI | 0.011 |
Respiratory | 0.783 |
NR-Aromatase | 0.677 |
Antiviral | Yes |
Prediction | 0.778272 |