Chemoinformaics analysis of 8-hydroxy-7-methoxy-2H-chromen-2-one


Molecular Weight 192.17 nRot 1
Heavy Atom Molecular Weight 184.106 nRig 12
Exact Molecular Weight 192.042 nRing 2
Solubility: LogS -2.246 nHRing 1
Solubility: LogP 1.032 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 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 10 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 25.2423
nHD 1 BPOL 12.3657
QED 0.695
Synth 2.208
Natural Product Likeliness 1.287
NR-PPAR-gamma 0.681
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.019
HIA 0.008
CACO-2 -4.764
MDCK 0.0000204
BBB 0.104
PPB 0.864614
VDSS 0.739
FU 0.160438
CYP1A2-inh 0.96
CYP1A2-sub 0.952
CYP2c19-inh 0.149
CYP2c19-sub 0.116
CYP2c9-inh 0.079
CYP2c9-sub 0.813
CYP2d6-inh 0.692
CYP2d6-sub 0.809
CYP3a4-inh 0.189
CYP3a4-sub 0.29
CL 13.601
T12 0.852
hERG 0.015
Ames 0.448
ROA 0.343
SkinSen 0.339
Carcinogencity 0.889
EI 0.535
Respiratory 0.345
NR-Aromatase 0.538
Antiviral No
Prediction 0.762794