Chemoinformaics analysis of 2-(Ethoxymethyl)-3,5-dihydroxypyran-4-one


Molecular Weight 186.163 nRot 3
Heavy Atom Molecular Weight 176.083 nRig 7
Exact Molecular Weight 186.053 nRing 1
Solubility: LogS -1.075 nHRing 1
Solubility: LogP -0.298 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
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 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 24.0379
nHD 2 BPOL 14.3721
QED 0.722
Synth 3.104
Natural Product Likeliness 1.273
NR-PPAR-gamma 0.447
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.012
CACO-2 -4.616
MDCK 0.0000174
BBB 0.051
PPB 0.720456
VDSS 0.518
FU 0.458654
CYP1A2-inh 0.069
CYP1A2-sub 0.397
CYP2c19-inh 0.036
CYP2c19-sub 0.063
CYP2c9-inh 0.035
CYP2c9-sub 0.176
CYP2d6-inh 0.013
CYP2d6-sub 0.181
CYP3a4-inh 0.018
CYP3a4-sub 0.081
CL 7.639
T12 0.915
hERG 0.111
Ames 0.125
ROA 0.234
SkinSen 0.808
Carcinogencity 0.594
EI 0.657
Respiratory 0.128
NR-Aromatase 0.161
Antiviral No
Prediction 0.889272