Chemoinformaics analysis of 4,6,7-TRIMETHOXY-5-METHYLCOUMARIN


Molecular Weight 250.25 nRot 3
Heavy Atom Molecular Weight 236.138 nRig 12
Exact Molecular Weight 250.084 nRing 2
Solubility: LogS -2.276 nHRing 1
Solubility: LogP 1.881 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 35.0551
nHD 0 BPOL 21.8569
QED 0.781
Synth 2.221
Natural Product Likeliness 0.768
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.032
Pgp-sub 0.005
HIA 0.006
CACO-2 -4.701
MDCK 0.0000332
BBB 0.405
PPB 0.761331
VDSS 0.867
FU 0.213647
CYP1A2-inh 0.804
CYP1A2-sub 0.981
CYP2c19-inh 0.243
CYP2c19-sub 0.87
CYP2c9-inh 0.075
CYP2c9-sub 0.847
CYP2d6-inh 0.047
CYP2d6-sub 0.889
CYP3a4-inh 0.14
CYP3a4-sub 0.571
CL 10.165
T12 0.755
hERG 0.144
Ames 0.261
ROA 0.13
SkinSen 0.21
Carcinogencity 0.049
EI 0.964
Respiratory 0.185
NR-Aromatase 0.78
Antiviral Yes
Prediction 0.708184