Chemoinformaics analysis of 7-Hydroxy-4-benzopyrone


Molecular Weight 162.144 nRot 0
Heavy Atom Molecular Weight 156.096 nRig 19
Exact Molecular Weight 162.032 nRing 2
Solubility: LogS -3.39 nHRing 1
Solubility: LogP 4.463 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 21.4368
nHD 1 BPOL 8.62324
QED 0.533
Synth 2.768
Natural Product Likeliness 2.025
NR-PPAR-gamma 0.975
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0.102
HIA 0.011
CACO-2 -4.956
MDCK 0.0000122
BBB 0.007
PPB 0.974999
VDSS 0.609
FU 0.0406723
CYP1A2-inh 0.952
CYP1A2-sub 0.148
CYP2c19-inh 0.737
CYP2c19-sub 0.049
CYP2c9-inh 0.775
CYP2c9-sub 0.776
CYP2d6-inh 0.841
CYP2d6-sub 0.26
CYP3a4-inh 0.462
CYP3a4-sub 0.077
CL 7.588
T12 0.844
hERG 0.025
Ames 0.529
ROA 0.133
SkinSen 0.859
Carcinogencity 0.075
EI 0.912
Respiratory 0.103
NR-Aromatase 0.933
Antiviral No
Prediction 0.780665