Chemoinformaics analysis of 5,7-Dimethoxy-8-(2-oxo-3-methylbutyl)coumarin


Molecular Weight 290.315 nRot 5
Heavy Atom Molecular Weight 272.171 nRig 13
Exact Molecular Weight 290.115 nRing 2
Solubility: LogS -2.889 nHRing 1
Solubility: LogP 2.356 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 42.7323
nHD 0 BPOL 25.0017
QED 0.792
Synth 2.533
Natural Product Likeliness 1.133
NR-PPAR-gamma 0.517
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.021
HIA 0.01
CACO-2 -4.665
MDCK 0.0000228
BBB 0.423
PPB 0.876017
VDSS 0.915
FU 0.121278
CYP1A2-inh 0.882
CYP1A2-sub 0.97
CYP2c19-inh 0.56
CYP2c19-sub 0.839
CYP2c9-inh 0.439
CYP2c9-sub 0.802
CYP2d6-inh 0.117
CYP2d6-sub 0.859
CYP3a4-inh 0.309
CYP3a4-sub 0.746
CL 11.078
T12 0.839
hERG 0.006
Ames 0.126
ROA 0.76
SkinSen 0.242
Carcinogencity 0.225
EI 0.023
Respiratory 0.712
NR-Aromatase 0.683
Antiviral Yes
Prediction 0.785518