Chemoinformaics analysis of KAEMPFEROL-3-O-ALPHA-L-(2,3-DI-TRANS-P-COUMAROYL-RHAMNOPYRANOSIDE)
Molecular Weight | 724.671 | nRot | 9 |
Heavy Atom Molecular Weight | 692.415 | nRig | 40 |
Exact Molecular Weight | 724.179 | nRing | 6 |
Solubility: LogS | -3.819 | nHRing | 2 |
Solubility: LogP | 4.833 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 4 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 39 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 14 | No. of Arom Bond | 29 |
nHA | 14 | APOL | 97.6954 |
nHD | 6 | BPOL | 43.3866 |
QED | 0.089 |
Synth | 4.502 |
Natural Product Likeliness | 1.383 |
NR-PPAR-gamma | 0.991 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.058 |
Pgp-sub | 0.032 |
HIA | 0.261 |
CACO-2 | -5.901 |
MDCK | 0.0000162 |
BBB | 0.005 |
PPB | 1.01328 |
VDSS | 0.588 |
FU | 0.00853939 |
CYP1A2-inh | 0.425 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0.856 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.642 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.96 |
CYP2d6-sub | 0.509 |
CYP3a4-inh | 0.622 |
CYP3a4-sub | 0.074 |
CL | 5.145 |
T12 | 0.801 |
hERG | 0.254 |
Ames | 0.614 |
ROA | 0.07 |
SkinSen | 0.92 |
Carcinogencity | 0.14 |
EI | 0.15 |
Respiratory | 0.012 |
NR-Aromatase | 0.957 |
Antiviral | Yes |
Prediction | 0.909078 |