Chemoinformaics analysis of Dimethyl tetrasulfide


Molecular Weight 158.338 nRot 3
Heavy Atom Molecular Weight 152.29 nRig 0
Exact Molecular Weight 157.935 nRing 0
Solubility: LogS -4.583 nHRing 0
Solubility: LogP 0.987 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 4 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 2 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 4 APOL 18.9408
nHD 0 BPOL 8.47924
QED 0.457
Synth 4.687
Natural Product Likeliness 1.312
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.019
CACO-2 -4.827
MDCK 0.0000215
BBB 0.841
PPB 0.282113
VDSS 1.007
FU 0.568431
CYP1A2-inh 0.942
CYP1A2-sub 0.917
CYP2c19-inh 0.982
CYP2c19-sub 0.872
CYP2c9-inh 0.86
CYP2c9-sub 0.656
CYP2d6-inh 0.089
CYP2d6-sub 0.491
CYP3a4-inh 0.008
CYP3a4-sub 0.318
CL 9.917
T12 0.146
hERG 0.352
Ames 0.276
ROA 0.833
SkinSen 0.961
Carcinogencity 0.229
EI 0.996
Respiratory 0.99
NR-Aromatase 0.096
Antiviral No
Prediction 0.989