Chemoinformaics analysis of COUMARIN, 7-METHOXY-6-(3-METHYLCROTONOYL)-


Molecular Weight 258.273 nRot 3
Heavy Atom Molecular Weight 244.161 nRig 14
Exact Molecular Weight 258.089 nRing 2
Solubility: LogS -4.195 nHRing 1
Solubility: LogP 2.528 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 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 15 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 37.5931
nHD 0 BPOL 19.2529
QED 0.482
Synth 2.381
Natural Product Likeliness 0.775
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.027
HIA 0.005
CACO-2 -4.667
MDCK 0.0000202
BBB 0.036
PPB 0.821402
VDSS 0.705
FU 0.0974883
CYP1A2-inh 0.963
CYP1A2-sub 0.955
CYP2c19-inh 0.77
CYP2c19-sub 0.306
CYP2c9-inh 0.57
CYP2c9-sub 0.861
CYP2d6-inh 0.485
CYP2d6-sub 0.861
CYP3a4-inh 0.298
CYP3a4-sub 0.446
CL 10.658
T12 0.739
hERG 0.09
Ames 0.175
ROA 0.079
SkinSen 0.259
Carcinogencity 0.791
EI 0.972
Respiratory 0.867
NR-Aromatase 0.126
Antiviral Yes
Prediction 0.677979