Chemoinformaics analysis of Quinovic acid 3-O-(6-deoxy-beta-D-glucopyranoside) 28-O-beta-D-glucopyranosyl ester


Molecular Weight 794.976 nRot 6
Heavy Atom Molecular Weight 728.448 nRig 40
Exact Molecular Weight 794.445 nRing 7
Solubility: LogS -3.475 nHRing 2
Solubility: LogP 2.706 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 122 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 13 APOL 125.376
nHD 8 BPOL 74.8917
QED 0.11
Synth 5.906
Natural Product Likeliness 2.638
NR-PPAR-gamma 0.863
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.095
Pgp-sub 0.008
HIA 0.934
CACO-2 -5.93
MDCK 0.000108511
BBB 0.071
PPB 0.915798
VDSS 0.617
FU 0.0565383
CYP1A2-inh 0
CYP1A2-sub 0.16
CYP2c19-inh 0.001
CYP2c19-sub 0.803
CYP2c9-inh 0
CYP2c9-sub 0.117
CYP2d6-inh 0
CYP2d6-sub 0.098
CYP3a4-inh 0.024
CYP3a4-sub 0.055
CL 1.117
T12 0.015
hERG 0
Ames 0.11
ROA 0.448
SkinSen 0.001
Carcinogencity 0.018
EI 0.003
Respiratory 0.412
NR-Aromatase 0.877
Antiviral Yes
Prediction 0.842514