Chemoinformaics analysis of 7-hydroxy-4H-chromen-4-one


Molecular Weight 162.144 nRot 0
Heavy Atom Molecular Weight 156.096 nRig 12
Exact Molecular Weight 162.032 nRing 2
Solubility: LogS -2.411 nHRing 1
Solubility: LogP 1.375 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 0.638
Synth 2.176
Natural Product Likeliness 1.113
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.84
HIA 0.01
CACO-2 -4.565
MDCK 0.0000159
BBB 0.12
PPB 0.868749
VDSS 0.562
FU 0.246152
CYP1A2-inh 0.974
CYP1A2-sub 0.664
CYP2c19-inh 0.514
CYP2c19-sub 0.09
CYP2c9-inh 0.118
CYP2c9-sub 0.934
CYP2d6-inh 0.459
CYP2d6-sub 0.875
CYP3a4-inh 0.304
CYP3a4-sub 0.201
CL 9.66
T12 0.85
hERG 0.09
Ames 0.111
ROA 0.437
SkinSen 0.824
Carcinogencity 0.844
EI 0.991
Respiratory 0.738
NR-Aromatase 0.309
Antiviral No
Prediction 0.780665