Chemoinformaics analysis of KAEMPFEROL-3-O-BETA-D-SOPHOROSIDE
Molecular Weight | 610.521 | nRot | 7 |
Heavy Atom Molecular Weight | 580.281 | nRig | 30 |
Exact Molecular Weight | 610.153 | nRing | 5 |
Solubility: LogS | -3.418 | nHRing | 3 |
Solubility: LogP | -1.071 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 16 | No. of Arom Bond | 17 |
nHA | 16 | APOL | 77.9258 |
nHD | 10 | BPOL | 39.6442 |
QED | 0.133 |
Synth | 4.684 |
Natural Product Likeliness | 1.858 |
NR-PPAR-gamma | 0.85 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.945 |
HIA | 0.941 |
CACO-2 | -6.353 |
MDCK | 0.000073 |
BBB | 0.274 |
PPB | 0.806121 |
VDSS | 0.648 |
FU | 0.270082 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.275 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.004 |
CL | 1.252 |
T12 | 0.517 |
hERG | 0.025 |
Ames | 0.674 |
ROA | 0.068 |
SkinSen | 0.019 |
Carcinogencity | 0.07 |
EI | 0.006 |
Respiratory | 0.008 |
NR-Aromatase | 0.947 |
Antiviral | Yes |
Prediction | 0.795319 |