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 -4.85 nHRing 3
Solubility: LogP 4.916 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 0.476
Synth 2.972
Natural Product Likeliness 2.093
NR-PPAR-gamma 0.951
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.587
Pgp-sub 0.01
HIA 0.015
CACO-2 -4.865
MDCK 0.000022
BBB 0.014
PPB 0.935942
VDSS 0.539
FU 0.0879963
CYP1A2-inh 0.975
CYP1A2-sub 0.644
CYP2c19-inh 0.907
CYP2c19-sub 0.085
CYP2c9-inh 0.836
CYP2c9-sub 0.928
CYP2d6-inh 0.825
CYP2d6-sub 0.837
CYP3a4-inh 0.729
CYP3a4-sub 0.135
CL 3.936
T12 0.233
hERG 0.016
Ames 0.068
ROA 0.267
SkinSen 0.698
Carcinogencity 0.808
EI 0.227
Respiratory 0.664
NR-Aromatase 0.905
Antiviral Yes
Prediction 0.650349