Chemoinformaics analysis of Sophoracoumestan A


Molecular Weight 334.327 nRot 0
Heavy Atom Molecular Weight 320.215 nRig 26
Exact Molecular Weight 334.084 nRing 5
Solubility: LogS -3.658 nHRing 3
Solubility: LogP 2.021 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 17
No. of Oxygen atom 5 No. of Arom Bond 20
nHA 5 APOL 46.7451
nHD 1 BPOL 20.1209
QED 0.763
Synth 3.752
Natural Product Likeliness 1.515
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.276
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.847
MDCK 0.0000459
BBB 0.093
PPB 0.942686
VDSS 1.442
FU 0.0375328
CYP1A2-inh 0.056
CYP1A2-sub 0.977
CYP2c19-inh 0.548
CYP2c19-sub 0.917
CYP2c9-inh 0.088
CYP2c9-sub 0.834
CYP2d6-inh 0.106
CYP2d6-sub 0.788
CYP3a4-inh 0.911
CYP3a4-sub 0.926
CL 9.551
T12 0.153
hERG 0.047
Ames 0.099
ROA 0.109
SkinSen 0.052
Carcinogencity 0.346
EI 0.02
Respiratory 0.516
NR-Aromatase 0.335
Antiviral Yes
Prediction 0.650349