Chemoinformaics analysis of Isoethuliacoumarin B


Molecular Weight 342.391 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 18
Exact Molecular Weight 342.147 nRing 4
Solubility: LogS -4.421 nHRing 3
Solubility: LogP 4.298 No. of Aliphatic Rings 2
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 2
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 1
No. of Carbon atom 20 No. of Saturated Rings 1
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 1 BPOL 28.1466
QED 0.781
Synth 2.358
Natural Product Likeliness 1.263
NR-PPAR-gamma 0.864
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.329
Pgp-sub 0.035
HIA 0.009
CACO-2 -4.799
MDCK 0.0000179
BBB 0.038
PPB 0.97024
VDSS 0.47
FU 0.0337371
CYP1A2-inh 0.847
CYP1A2-sub 0.947
CYP2c19-inh 0.736
CYP2c19-sub 0.289
CYP2c9-inh 0.793
CYP2c9-sub 0.858
CYP2d6-inh 0.085
CYP2d6-sub 0.561
CYP3a4-inh 0.391
CYP3a4-sub 0.227
CL 3.782
T12 0.234
hERG 0.008
Ames 0.315
ROA 0.409
SkinSen 0.777
Carcinogencity 0.255
EI 0.639
Respiratory 0.202
NR-Aromatase 0.93
Antiviral Yes
Prediction 0.64832