Chemoinformaics analysis of Gentioflavine
Molecular Weight | 193.202 | nRot | 1 |
Heavy Atom Molecular Weight | 182.114 | nRig | 13 |
Exact Molecular Weight | 193.074 | nRing | 2 |
Solubility: LogS | -1.494 | nHRing | 2 |
Solubility: LogP | 0.406 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 27.5407 |
nHD | 1 | BPOL | 15.0773 |
QED | 0.45 |
Synth | 4.629 |
Natural Product Likeliness | 1.607 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.014 |
HIA | 0.023 |
CACO-2 | -4.594 |
MDCK | 0.0000166 |
BBB | 0.481 |
PPB | 0.530194 |
VDSS | 1.172 |
FU | 0.457479 |
CYP1A2-inh | 0.606 |
CYP1A2-sub | 0.383 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.221 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.075 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.232 |
CL | 5.71 |
T12 | 0.711 |
hERG | 0.011 |
Ames | 0.052 |
ROA | 0.037 |
SkinSen | 0.938 |
Carcinogencity | 0.229 |
EI | 0.187 |
Respiratory | 0.885 |
NR-Aromatase | 0.832 |
Antiviral | No |
Prediction | 0.87692 |