Chemoinformaics analysis of KAEMPFEROL-3-O-ALPHA-L-(3-TRANS-P-COUMAROYL-RHAMNOPYRANOSIDE)
Molecular Weight | 578.526 | nRot | 6 |
Heavy Atom Molecular Weight | 552.318 | nRig | 32 |
Exact Molecular Weight | 578.142 | nRing | 5 |
Solubility: LogS | -4.497 | nHRing | 2 |
Solubility: LogP | 3.44 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 3 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 12 | No. of Arom Bond | 23 |
nHA | 12 | APOL | 77.0606 |
nHD | 6 | BPOL | 34.7634 |
QED | 0.145 |
Synth | 4.188 |
Natural Product Likeliness | 1.762 |
NR-PPAR-gamma | 0.983 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.133 |
HIA | 0.163 |
CACO-2 | -6.061 |
MDCK | 0.00000882 |
BBB | 0.007 |
PPB | 0.994749 |
VDSS | 0.634 |
FU | 0.0198516 |
CYP1A2-inh | 0.378 |
CYP1A2-sub | 0.04 |
CYP2c19-inh | 0.323 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.707 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.852 |
CYP2d6-sub | 0.363 |
CYP3a4-inh | 0.524 |
CYP3a4-sub | 0.066 |
CL | 5.482 |
T12 | 0.796 |
hERG | 0.182 |
Ames | 0.722 |
ROA | 0.055 |
SkinSen | 0.5 |
Carcinogencity | 0.164 |
EI | 0.052 |
Respiratory | 0.027 |
NR-Aromatase | 0.959 |
Antiviral | Yes |
Prediction | 0.642236 |