Chemoinformaics analysis of Kaempferol-3-glucoside
Molecular Weight | 448.38 | nRot | 4 |
Heavy Atom Molecular Weight | 428.22 | nRig | 24 |
Exact Molecular Weight | 448.101 | nRing | 4 |
Solubility: LogS | -3.878 | nHRing | 2 |
Solubility: LogP | -0.02 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | 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 | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 57.2279 |
nHD | 7 | BPOL | 26.1401 |
QED | 0.279 |
Synth | 3.884 |
Natural Product Likeliness | 2.073 |
NR-PPAR-gamma | 0.905 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.514 |
HIA | 0.627 |
CACO-2 | -6.105 |
MDCK | 0.0000144 |
BBB | 0.074 |
PPB | 0.878203 |
VDSS | 0.946 |
FU | 0.146637 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.621 |
CYP2d6-inh | 0.082 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.018 |
CL | 3.554 |
T12 | 0.725 |
hERG | 0.024 |
Ames | 0.775 |
ROA | 0.111 |
SkinSen | 0.057 |
Carcinogencity | 0.095 |
EI | 0.015 |
Respiratory | 0.024 |
NR-Aromatase | 0.938 |
Antiviral | Yes |
Prediction | 0.89285 |