Chemoinformaics analysis of quercetin-7-o-rhamnoside


Molecular Weight 311.337 nRot 1
Heavy Atom Molecular Weight 294.201 nRig 24
Exact Molecular Weight 311.116 nRing 5
Solubility: LogS -2.135 nHRing 2
Solubility: LogP 2.071 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 45.7035
nHD 2 BPOL 22.8325
QED 0.847
Synth 3.373
Natural Product Likeliness 2.232
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.697
HIA 0.002
CACO-2 -5.044
MDCK 0.0000157
BBB 0.854
PPB 0.869089
VDSS 1.656
FU 0.0850589
CYP1A2-inh 0.789
CYP1A2-sub 0.486
CYP2c19-inh 0.312
CYP2c19-sub 0.686
CYP2c9-inh 0.012
CYP2c9-sub 0.579
CYP2d6-inh 0.658
CYP2d6-sub 0.908
CYP3a4-inh 0.321
CYP3a4-sub 0.772
CL 11.852
T12 0.185
hERG 0.674
Ames 0.818
ROA 0.706
SkinSen 0.427
Carcinogencity 0.414
EI 0.009
Respiratory 0.854
NR-Aromatase 0.09
Antiviral Yes
Prediction 0.790778