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 -4.028 nHRing 2
Solubility: LogP 0.382 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 0.948
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.642
HIA 0.661
CACO-2 -6.164
MDCK 0.00000543
BBB 0.025
PPB 0.892678
VDSS 0.875
FU 0.126139
CYP1A2-inh 0.118
CYP1A2-sub 0.048
CYP2c19-inh 0.021
CYP2c19-sub 0.046
CYP2c9-inh 0.044
CYP2c9-sub 0.347
CYP2d6-inh 0.11
CYP2d6-sub 0.18
CYP3a4-inh 0.081
CYP3a4-sub 0.013
CL 5.229
T12 0.825
hERG 0.018
Ames 0.836
ROA 0.066
SkinSen 0.316
Carcinogencity 0.059
EI 0.333
Respiratory 0.03
NR-Aromatase 0.894
Antiviral Yes
Prediction 0.853929