Chemoinformaics analysis of Tectorigenin-4-sulphate


Molecular Weight 380.33 nRot 4
Heavy Atom Molecular Weight 368.234 nRig 20
Exact Molecular Weight 380.02 nRing 3
Solubility: LogS -2.754 nHRing 1
Solubility: LogP 0.715 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 8 APOL 44.8395
nHD 3 BPOL 24.7705
QED 0.579
Synth 2.622
Natural Product Likeliness 1.323
NR-PPAR-gamma 0.712
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.501
Pgp-sub 0.001
HIA 0.334
CACO-2 -5.152
MDCK 0.0000103
BBB 0.002
PPB 0.993072
VDSS 0.336
FU 0.00942583
CYP1A2-inh 0.692
CYP1A2-sub 0.763
CYP2c19-inh 0.099
CYP2c19-sub 0.054
CYP2c9-inh 0.599
CYP2c9-sub 0.88
CYP2d6-inh 0.254
CYP2d6-sub 0.285
CYP3a4-inh 0.094
CYP3a4-sub 0.053
CL 1.224
T12 0.292
hERG 0.03
Ames 0.007
ROA 0.474
SkinSen 0.285
Carcinogencity 0.86
EI 0.833
Respiratory 0.679
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.868732