Chemoinformaics analysis of  Quercetin-3-Alpha-L-Arabinopyranoside


Molecular Weight 434.353 nRot 3
Heavy Atom Molecular Weight 416.209 nRig 24
Exact Molecular Weight 434.085 nRing 4
Solubility: LogS -4.218 nHRing 2
Solubility: LogP 0.734 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 54.2243
nHD 7 BPOL 24.1337
QED 0.277
Synth 3.931
Natural Product Likeliness 2.042
NR-PPAR-gamma 0.878
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.491
HIA 0.242
CACO-2 -5.993
MDCK 0.00000612
BBB 0.017
PPB 0.913302
VDSS 0.835
FU 0.125958
CYP1A2-inh 0.286
CYP1A2-sub 0.062
CYP2c19-inh 0.029
CYP2c19-sub 0.046
CYP2c9-inh 0.152
CYP2c9-sub 0.385
CYP2d6-inh 0.284
CYP2d6-sub 0.162
CYP3a4-inh 0.104
CYP3a4-sub 0.012
CL 5.651
T12 0.909
hERG 0.106
Ames 0.831
ROA 0.044
SkinSen 0.901
Carcinogencity 0.05
EI 0.82
Respiratory 0.034
NR-Aromatase 0.82
Antiviral Yes
Prediction 0.853929