Chemoinformaics analysis of KAEMPFEROL-3-O-BETA-D-XYLOPYRANOSIDE
Molecular Weight | 418.354 | nRot | 3 |
Heavy Atom Molecular Weight | 400.21 | nRig | 24 |
Exact Molecular Weight | 418.09 | nRing | 4 |
Solubility: LogS | -4.014 | nHRing | 2 |
Solubility: LogP | 0.8 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | 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 | 53.4223 |
nHD | 6 | BPOL | 24.1337 |
QED | 0.35 |
Synth | 3.804 |
Natural Product Likeliness | 1.945 |
NR-PPAR-gamma | 0.948 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.668 |
HIA | 0.447 |
CACO-2 | -5.983 |
MDCK | 0.00000594 |
BBB | 0.034 |
PPB | 0.910372 |
VDSS | 0.945 |
FU | 0.101804 |
CYP1A2-inh | 0.11 |
CYP1A2-sub | 0.048 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.66 |
CYP2d6-inh | 0.207 |
CYP2d6-sub | 0.195 |
CYP3a4-inh | 0.099 |
CYP3a4-sub | 0.023 |
CL | 3.459 |
T12 | 0.7 |
hERG | 0.026 |
Ames | 0.792 |
ROA | 0.087 |
SkinSen | 0.102 |
Carcinogencity | 0.181 |
EI | 0.089 |
Respiratory | 0.03 |
NR-Aromatase | 0.942 |
Antiviral | Yes |
Prediction | 0.916598 |