Chemoinformaics analysis of 2H-Thiopyran-3(6H)-one


Molecular Weight 114.169 nRot 0
Heavy Atom Molecular Weight 108.121 nRig 1
Exact Molecular Weight 114.014 nRing 1
Solubility: LogS -7.413 nHRing 1
Solubility: LogP 10.319 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 16.0528
nHD 0 BPOL 9.34724
QED 0.138
Synth 1.847
Natural Product Likeliness 0.145
NR-PPAR-gamma 0.056
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.002
CACO-2 -5.039
MDCK 0.00000818
BBB 0.023
PPB 0.970819
VDSS 3.188
FU 0.0126032
CYP1A2-inh 0.096
CYP1A2-sub 0.155
CYP2c19-inh 0.222
CYP2c19-sub 0.052
CYP2c9-inh 0.067
CYP2c9-sub 0.947
CYP2d6-inh 0.239
CYP2d6-sub 0.022
CYP3a4-inh 0.246
CYP3a4-sub 0.031
CL 5.034
T12 0.071
hERG 0.502
Ames 0.004
ROA 0.02
SkinSen 0.97
Carcinogencity 0.037
EI 0.938
Respiratory 0.802
NR-Aromatase 0.103
Antiviral No
Prediction 0.957361