Chemoinformaics analysis of 7,8-Dimethoxycoumarin


Molecular Weight 206.197 nRot 2
Heavy Atom Molecular Weight 196.117 nRig 12
Exact Molecular Weight 206.058 nRing 2
Solubility: LogS -2.248 nHRing 1
Solubility: LogP 1.359 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 28.2459
nHD 0 BPOL 16.1081
QED 0.703
Synth 2.034
Natural Product Likeliness 0.966
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.026
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.575
MDCK 0.0000312
BBB 0.37
PPB 0.734223
VDSS 0.855
FU 0.229866
CYP1A2-inh 0.974
CYP1A2-sub 0.965
CYP2c19-inh 0.38
CYP2c19-sub 0.602
CYP2c9-inh 0.043
CYP2c9-sub 0.873
CYP2d6-inh 0.635
CYP2d6-sub 0.884
CYP3a4-inh 0.29
CYP3a4-sub 0.466
CL 11.139
T12 0.797
hERG 0.072
Ames 0.454
ROA 0.162
SkinSen 0.231
Carcinogencity 0.886
EI 0.181
Respiratory 0.157
NR-Aromatase 0.594
Antiviral No
Prediction 0.685492