Chemoinformaics analysis of QUERCETIN-3-SULFATE


Molecular Weight 382.302 nRot 3
Heavy Atom Molecular Weight 372.222 nRig 20
Exact Molecular Weight 381.999 nRing 3
Solubility: LogS -3.01 nHRing 1
Solubility: LogP 0.412 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 9 APOL 42.6379
nHD 5 BPOL 21.0281
QED 0.329
Synth 2.758
Natural Product Likeliness 1.612
NR-PPAR-gamma 0.613
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.002
HIA 0.518
CACO-2 -5.499
MDCK 0.0000101
BBB 0.003
PPB 0.959338
VDSS 0.375
FU 0.0275931
CYP1A2-inh 0.719
CYP1A2-sub 0.118
CYP2c19-inh 0.033
CYP2c19-sub 0.04
CYP2c9-inh 0.479
CYP2c9-sub 0.695
CYP2d6-inh 0.207
CYP2d6-sub 0.167
CYP3a4-inh 0.09
CYP3a4-sub 0.024
CL 3.912
T12 0.855
hERG 0.045
Ames 0.26
ROA 0.058
SkinSen 0.349
Carcinogencity 0.175
EI 0.931
Respiratory 0.396
NR-Aromatase 0.183
Antiviral Yes
Prediction 0.672928