Chemoinformaics analysis of 8-Methoxy-6,7-methylenedioxycoumarin


Molecular Weight 220.18 nRot 1
Heavy Atom Molecular Weight 212.116 nRig 16
Exact Molecular Weight 220.037 nRing 3
Solubility: LogS -2.738 nHRing 2
Solubility: LogP 1.24 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 5 No. of Arom Bond 11
nHA 5 APOL 27.7143
nHD 0 BPOL 15.8377
QED 0.682
Synth 2.468
Natural Product Likeliness 1.299
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.065
Pgp-sub 0
HIA 0.002
CACO-2 -4.579
MDCK 0.0000309
BBB 0.149
PPB 0.813274
VDSS 1.025
FU 0.18358
CYP1A2-inh 0.99
CYP1A2-sub 0.83
CYP2c19-inh 0.795
CYP2c19-sub 0.345
CYP2c9-inh 0.168
CYP2c9-sub 0.87
CYP2d6-inh 0.822
CYP2d6-sub 0.79
CYP3a4-inh 0.822
CYP3a4-sub 0.197
CL 12.627
T12 0.603
hERG 0.065
Ames 0.468
ROA 0.062
SkinSen 0.361
Carcinogencity 0.958
EI 0.207
Respiratory 0.239
NR-Aromatase 0.222
Antiviral No
Prediction 0.667228