Chemoinformaics analysis of KAEMPFEROL-3-RHAMNOSIDE
Molecular Weight | 432.381 | nRot | 3 |
Heavy Atom Molecular Weight | 412.221 | nRig | 24 |
Exact Molecular Weight | 432.106 | nRing | 4 |
Solubility: LogS | -4.013 | nHRing | 2 |
Solubility: LogP | 1.233 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 56.4259 |
nHD | 6 | BPOL | 26.1401 |
QED | 0.348 |
Synth | 3.883 |
Natural Product Likeliness | 2.075 |
NR-PPAR-gamma | 0.95 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.587 |
HIA | 0.256 |
CACO-2 | -5.962 |
MDCK | 0.00000721 |
BBB | 0.015 |
PPB | 0.912297 |
VDSS | 0.921 |
FU | 0.086972 |
CYP1A2-inh | 0.095 |
CYP1A2-sub | 0.062 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.824 |
CYP2d6-inh | 0.227 |
CYP2d6-sub | 0.221 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.031 |
CL | 4.856 |
T12 | 0.676 |
hERG | 0.018 |
Ames | 0.782 |
ROA | 0.107 |
SkinSen | 0.063 |
Carcinogencity | 0.218 |
EI | 0.031 |
Respiratory | 0.041 |
NR-Aromatase | 0.946 |
Antiviral | Yes |
Prediction | 0.887607 |