Chemoinformaics analysis of Sophoraisoflavone A


Molecular Weight 352.342 nRot 1
Heavy Atom Molecular Weight 336.214 nRig 23
Exact Molecular Weight 352.095 nRing 4
Solubility: LogS -3.516 nHRing 2
Solubility: LogP 4.365 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 48.8807
nHD 3 BPOL 20.3913
QED 0.616
Synth 3.063
Natural Product Likeliness 2.393
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.002
HIA 0.021
CACO-2 -4.815
MDCK 0.0000169
BBB 0.008
PPB 0.999264
VDSS 0.404
FU 0.0114709
CYP1A2-inh 0.939
CYP1A2-sub 0.394
CYP2c19-inh 0.695
CYP2c19-sub 0.054
CYP2c9-inh 0.842
CYP2c9-sub 0.931
CYP2d6-inh 0.905
CYP2d6-sub 0.409
CYP3a4-inh 0.645
CYP3a4-sub 0.114
CL 3.47
T12 0.58
hERG 0.045
Ames 0.156
ROA 0.839
SkinSen 0.881
Carcinogencity 0.738
EI 0.787
Respiratory 0.297
NR-Aromatase 0.885
Antiviral Yes
Prediction 0.756829