Chemoinformaics analysis of 8-Acetyl-6-hydroxy-7-methoxycoumarin


Molecular Weight 234.207 nRot 2
Heavy Atom Molecular Weight 224.127 nRig 4
Exact Molecular Weight 234.053 nRing 2
Solubility: LogS -5.688 nHRing 1
Solubility: LogP 6.093 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 30.7179
nHD 1 BPOL 15.2401
QED 0.228
Synth 2.499
Natural Product Likeliness 1.376
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.547
Pgp-sub 0.021
HIA 0.003
CACO-2 -4.684
MDCK 0.0000257
BBB 0.845
PPB 0.974693
VDSS 2.358
FU 0.0230528
CYP1A2-inh 0.924
CYP1A2-sub 0.681
CYP2c19-inh 0.539
CYP2c19-sub 0.874
CYP2c9-inh 0.28
CYP2c9-sub 0.88
CYP2d6-inh 0.224
CYP2d6-sub 0.512
CYP3a4-inh 0.456
CYP3a4-sub 0.259
CL 3.236
T12 0.314
hERG 0.455
Ames 0.74
ROA 0.791
SkinSen 0.986
Carcinogencity 0.221
EI 0.418
Respiratory 0.922
NR-Aromatase 0.787
Antiviral No
Prediction 0.607321