Chemoinformaics analysis of KAEMPFEROL-3-O-RHAMNOSYL-RUTINOSIDE


Molecular Weight 740.664 nRot 8
Heavy Atom Molecular Weight 700.344 nRig 36
Exact Molecular Weight 740.216 nRing 6
Solubility: LogS -3.665 nHRing 4
Solubility: LogP -1.062 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 19 No. of Arom Bond 17
nHA 19 APOL 97.0197
nHD 11 BPOL 53.1483
QED 0.113
Synth 5.308
Natural Product Likeliness 1.881
NR-PPAR-gamma 0.957
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.987
HIA 0.965
CACO-2 -6.346
MDCK 0.000104923
BBB 0.173
PPB 0.792287
VDSS 0.496
FU 0.259491
CYP1A2-inh 0.002
CYP1A2-sub 0.017
CYP2c19-inh 0.008
CYP2c19-sub 0.055
CYP2c9-inh 0
CYP2c9-sub 0.521
CYP2d6-inh 0.003
CYP2d6-sub 0.135
CYP3a4-inh 0.006
CYP3a4-sub 0.002
CL 0.823
T12 0.256
hERG 0.017
Ames 0.626
ROA 0.045
SkinSen 0.008
Carcinogencity 0.126
EI 0.004
Respiratory 0.008
NR-Aromatase 0.95
Antiviral Yes
Prediction 0.752194