Chemoinformaics analysis of WOGONIN-7-O-BETA-D-GLUCURONIDE-METHYL-ESTER


Molecular Weight 474.418 nRot 5
Heavy Atom Molecular Weight 452.242 nRig 25
Exact Molecular Weight 474.116 nRing 4
Solubility: LogS -3.899 nHRing 2
Solubility: LogP 1.8 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 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 61.9014
nHD 4 BPOL 32.4866
QED 0.381
Synth 3.937
Natural Product Likeliness 1.657
NR-PPAR-gamma 0.835
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.029
Pgp-sub 0.373
HIA 0.397
CACO-2 -5.87
MDCK 0.0000384
BBB 0.299
PPB 0.757392
VDSS 0.939
FU 0.189368
CYP1A2-inh 0.048
CYP1A2-sub 0.729
CYP2c19-inh 0.02
CYP2c19-sub 0.221
CYP2c9-inh 0.021
CYP2c9-sub 0.467
CYP2d6-inh 0.015
CYP2d6-sub 0.184
CYP3a4-inh 0.035
CYP3a4-sub 0.071
CL 3.373
T12 0.304
hERG 0.015
Ames 0.574
ROA 0.034
SkinSen 0.034
Carcinogencity 0.141
EI 0.008
Respiratory 0.037
NR-Aromatase 0.819
Antiviral Yes
Prediction 0.948758