Chemoinformaics analysis of 7-Methoxy-8-allylcoumarin


Molecular Weight 216.236 nRot 3
Heavy Atom Molecular Weight 204.14 nRig 13
Exact Molecular Weight 216.079 nRing 2
Solubility: LogS -3.123 nHRing 1
Solubility: LogP 2.464 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 3 No. of Arom Bond 11
nHA 3 APOL 32.1175
nHD 0 BPOL 16.3785
QED 0.584
Synth 2.374
Natural Product Likeliness 1.096
NR-PPAR-gamma 0.039
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.63
MDCK 0.0000269
BBB 0.116
PPB 0.897902
VDSS 0.932
FU 0.0664322
CYP1A2-inh 0.984
CYP1A2-sub 0.953
CYP2c19-inh 0.646
CYP2c19-sub 0.174
CYP2c9-inh 0.267
CYP2c9-sub 0.906
CYP2d6-inh 0.718
CYP2d6-sub 0.911
CYP3a4-inh 0.605
CYP3a4-sub 0.29
CL 12.093
T12 0.741
hERG 0.012
Ames 0.346
ROA 0.099
SkinSen 0.276
Carcinogencity 0.929
EI 0.126
Respiratory 0.898
NR-Aromatase 0.449
Antiviral No
Prediction 0.690546