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


Molecular Weight 459.383 nRot 5
Heavy Atom Molecular Weight 440.231 nRig 25
Exact Molecular Weight 459.093 nRing 4
Solubility: LogS -3.999 nHRing 2
Solubility: LogP 1.624 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 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 58.2311
nHD 4 BPOL 28.6089
QED 0.357
Synth 3.897
Natural Product Likeliness 1.722
NR-PPAR-gamma 0.943
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.376
HIA 0.698
CACO-2 -6.323
MDCK 0.0000547
BBB 0.088
PPB 0.759744
VDSS 0.576
FU 0.134468
CYP1A2-inh 0.033
CYP1A2-sub 0.07
CYP2c19-inh 0.019
CYP2c19-sub 0.062
CYP2c9-inh 0.007
CYP2c9-sub 0.411
CYP2d6-inh 0.008
CYP2d6-sub 0.14
CYP3a4-inh 0.006
CYP3a4-sub 0.008
CL 0.874
T12 0.713
hERG 0.01
Ames 0.073
ROA 0.063
SkinSen 0.037
Carcinogencity 0.218
EI 0.007
Respiratory 0.041
NR-Aromatase 0.751
Antiviral Yes
Prediction 0.889802