Chemoinformaics analysis of 5-Hydroxy-4-(Hydroxymethyl)-Pyran-2-One


Molecular Weight 142.11 nRot 1
Heavy Atom Molecular Weight 136.062 nRig 7
Exact Molecular Weight 142.027 nRing 1
Solubility: LogS 0.465 nHRing 1
Solubility: LogP -0.731 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 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 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 17.2288
nHD 2 BPOL 8.62324
QED 0.571
Synth 2.699
Natural Product Likeliness 1.608
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.872
HIA 0.011
CACO-2 -4.695
MDCK 0.000171814
BBB 0.09
PPB 0.491258
VDSS 0.678
FU 0.683309
CYP1A2-inh 0.241
CYP1A2-sub 0.238
CYP2c19-inh 0.032
CYP2c19-sub 0.056
CYP2c9-inh 0.006
CYP2c9-sub 0.342
CYP2d6-inh 0.018
CYP2d6-sub 0.444
CYP3a4-inh 0.006
CYP3a4-sub 0.125
CL 10.999
T12 0.923
hERG 0.074
Ames 0.02
ROA 0.189
SkinSen 0.599
Carcinogencity 0.802
EI 0.977
Respiratory 0.206
NR-Aromatase 0.02
Antiviral No
Prediction 0.903796