Chemoinformaics analysis of 3,6-Dihydro-2H-thiopyran


Molecular Weight 100.186 nRot 0
Heavy Atom Molecular Weight 92.122 nRig 23
Exact Molecular Weight 100.035 nRing 1
Solubility: LogS -1.754 nHRing 1
Solubility: LogP 1.118 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 0 No. of Arom Bond 0
nHA 1 APOL 16.5843
nHD 0 BPOL 10.4857
QED 0.738
Synth 5.751
Natural Product Likeliness 1.918
NR-PPAR-gamma 0.619
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.981
HIA 0.062
CACO-2 -5.023
MDCK 0.0000109
BBB 0.878
PPB 0.184856
VDSS 5.303
FU 0.737424
CYP1A2-inh 0.024
CYP1A2-sub 0.279
CYP2c19-inh 0.021
CYP2c19-sub 0.781
CYP2c9-inh 0.005
CYP2c9-sub 0.195
CYP2d6-inh 0.055
CYP2d6-sub 0.654
CYP3a4-inh 0.032
CYP3a4-sub 0.452
CL 8.44
T12 0.412
hERG 0.651
Ames 0.288
ROA 0.343
SkinSen 0.779
Carcinogencity 0.124
EI 0.005
Respiratory 0.517
NR-Aromatase 0.898
Antiviral No
Prediction 0.956861