Chemoinformaics analysis of 2,4,6-Trimethyl-1,3,5-trithiane


Molecular Weight 180.363 nRot 0
Heavy Atom Molecular Weight 168.267 nRig 4
Exact Molecular Weight 180.01 nRing 1
Solubility: LogS -5.093 nHRing 1
Solubility: LogP 5.514 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 3 APOL 26.7215
nHD 0 BPOL 19.4185
QED 0.391
Synth 3.77
Natural Product Likeliness 2.956
NR-PPAR-gamma 0.797
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.011
CACO-2 -3.974
MDCK 0.0000297
BBB 0.023
PPB 1.00745
VDSS 1.557
FU 0.0116207
CYP1A2-inh 0.95
CYP1A2-sub 0.332
CYP2c19-inh 0.916
CYP2c19-sub 0.414
CYP2c9-inh 0.888
CYP2c9-sub 0.987
CYP2d6-inh 0.091
CYP2d6-sub 0.446
CYP3a4-inh 0.819
CYP3a4-sub 0.104
CL 6.165
T12 0.103
hERG 0
Ames 0.517
ROA 0.902
SkinSen 0.948
Carcinogencity 0.75
EI 0.987
Respiratory 0.95
NR-Aromatase 0.891
Antiviral No
Prediction 0.955128