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


Molecular Weight 446.364 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 25
Exact Molecular Weight 446.085 nRing 4
Solubility: LogS -4.04 nHRing 2
Solubility: LogP 1.175 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 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 21 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 10 APOL 55.8943
nHD 6 BPOL 25.0017
QED 0.32
Synth 3.874
Natural Product Likeliness 1.728
NR-PPAR-gamma 0.957
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.746
HIA 0.74
CACO-2 -6.376
MDCK 0.000033
BBB 0.032
PPB 0.888985
VDSS 0.564
FU 0.0819415
CYP1A2-inh 0.06
CYP1A2-sub 0.03
CYP2c19-inh 0.033
CYP2c19-sub 0.046
CYP2c9-inh 0.009
CYP2c9-sub 0.603
CYP2d6-inh 0.013
CYP2d6-sub 0.15
CYP3a4-inh 0.028
CYP3a4-sub 0.006
CL 1.194
T12 0.715
hERG 0.028
Ames 0.036
ROA 0.051
SkinSen 0.034
Carcinogencity 0.56
EI 0.01
Respiratory 0.06
NR-Aromatase 0.819
Antiviral Yes
Prediction 0.831367