Chemoinformaics analysis of QUERCETIN-3-ROBINOBIOSIDE-7-RHAMNOSIDE


Molecular Weight 756.663 nRot 8
Heavy Atom Molecular Weight 716.343 nRig 36
Exact Molecular Weight 756.211 nRing 6
Solubility: LogS -3.822 nHRing 4
Solubility: LogP -1.535 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 20 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 20 No. of Arom Bond 17
nHA 20 APOL 97.8217
nHD 12 BPOL 53.1483
QED 0.101
Synth 5.381
Natural Product Likeliness 1.631
NR-PPAR-gamma 0.959
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.995
HIA 0.973
CACO-2 -6.357
MDCK 0.000159732
BBB 0.2
PPB 0.748938
VDSS 0.619
FU 0.247072
CYP1A2-inh 0.003
CYP1A2-sub 0.015
CYP2c19-inh 0.004
CYP2c19-sub 0.056
CYP2c9-inh 0
CYP2c9-sub 0.232
CYP2d6-inh 0.001
CYP2d6-sub 0.14
CYP3a4-inh 0.002
CYP3a4-sub 0.001
CL 1.066
T12 0.279
hERG 0.006
Ames 0.621
ROA 0.028
SkinSen 0.009
Carcinogencity 0.409
EI 0.005
Respiratory 0.008
NR-Aromatase 0.913
Antiviral Yes
Prediction 0.769229