Chemoinformaics analysis of Isoethuliacoumarin A


Molecular Weight 342.391 nRot 3
Heavy Atom Molecular Weight 320.215 nRig 18
Exact Molecular Weight 342.147 nRing 3
Solubility: LogS -4.186 nHRing 2
Solubility: LogP 3.671 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 52.0794
nHD 2 BPOL 26.4106
QED 0.918
Synth 2.903
Natural Product Likeliness 1.692
NR-PPAR-gamma 0.643
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.742
MDCK 0.0000151
BBB 0.342
PPB 0.978119
VDSS 0.368
FU 0.0151703
CYP1A2-inh 0.326
CYP1A2-sub 0.852
CYP2c19-inh 0.925
CYP2c19-sub 0.84
CYP2c9-inh 0.875
CYP2c9-sub 0.874
CYP2d6-inh 0.291
CYP2d6-sub 0.525
CYP3a4-inh 0.598
CYP3a4-sub 0.548
CL 7.129
T12 0.132
hERG 0.03
Ames 0.022
ROA 0.862
SkinSen 0.896
Carcinogencity 0.265
EI 0.854
Respiratory 0.404
NR-Aromatase 0.54
Antiviral Yes
Prediction 0.569253