Chemoinformaics analysis of Genistein 5-glucoside


Molecular Weight 432.381 nRot 4
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 432.106 nRing 4
Solubility: LogS -3.842 nHRing 2
Solubility: LogP -0.254 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 10 No. of Arom Bond 17
nHA 10 APOL 56.4259
nHD 6 BPOL 26.1401
QED 0.331
Synth 3.876
Natural Product Likeliness 2.019
NR-PPAR-gamma 0.604
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.764
HIA 0.613
CACO-2 -6.221
MDCK 0.0000431
BBB 0.183
PPB 0.85068
VDSS 0.898
FU 0.149202
CYP1A2-inh 0.059
CYP1A2-sub 0.04
CYP2c19-inh 0.022
CYP2c19-sub 0.056
CYP2c9-inh 0.012
CYP2c9-sub 0.673
CYP2d6-inh 0.139
CYP2d6-sub 0.254
CYP3a4-inh 0.055
CYP3a4-sub 0.023
CL 3.358
T12 0.564
hERG 0.047
Ames 0.318
ROA 0.094
SkinSen 0.074
Carcinogencity 0.572
EI 0.018
Respiratory 0.023
NR-Aromatase 0.642
Antiviral Yes
Prediction 0.894738