Chemoinformaics analysis of Gentiopicrin
Molecular Weight | 356.327 | nRot | 4 |
Heavy Atom Molecular Weight | 336.167 | nRig | 19 |
Exact Molecular Weight | 356.111 | nRing | 3 |
Solubility: LogS | -1.007 | nHRing | 3 |
Solubility: LogP | -0.906 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 47.2739 |
nHD | 4 | BPOL | 27.8761 |
QED | 0.344 |
Synth | 4.811 |
Natural Product Likeliness | 3.348 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.021 |
HIA | 0.947 |
CACO-2 | -5.554 |
MDCK | 0.0000654 |
BBB | 0.658 |
PPB | 0.315111 |
VDSS | 0.377 |
FU | 0.640394 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.101 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.189 |
CL | 1.629 |
T12 | 0.491 |
hERG | 0.019 |
Ames | 0.402 |
ROA | 0.311 |
SkinSen | 0.091 |
Carcinogencity | 0.917 |
EI | 0.009 |
Respiratory | 0.086 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.649808 |