Chemoinformaics analysis of 7-Hydroxy-3-(4-hydroxybenzylidene)chroman-4-one


Molecular Weight 268.268 nRot 1
Heavy Atom Molecular Weight 256.172 nRig 19
Exact Molecular Weight 268.074 nRing 3
Solubility: LogS -3.394 nHRing 1
Solubility: LogP 2.549 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 37.9295
nHD 2 BPOL 14.6425
QED 0.78
Synth 2.31
Natural Product Likeliness 0.681
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.786
MDCK 0.0000143
BBB 0.081
PPB 0.981549
VDSS 0.629
FU 0.018347
CYP1A2-inh 0.972
CYP1A2-sub 0.109
CYP2c19-inh 0.778
CYP2c19-sub 0.058
CYP2c9-inh 0.697
CYP2c9-sub 0.89
CYP2d6-inh 0.539
CYP2d6-sub 0.869
CYP3a4-inh 0.881
CYP3a4-sub 0.258
CL 14.859
T12 0.85
hERG 0.036
Ames 0.939
ROA 0.613
SkinSen 0.922
Carcinogencity 0.839
EI 0.814
Respiratory 0.484
NR-Aromatase 0.828
Antiviral No
Prediction 0.604148