Chemoinformaics analysis of 2-Butyl methyl trisulphide


Molecular Weight 168.352 nRot 4
Heavy Atom Molecular Weight 156.256 nRig 0
Exact Molecular Weight 168.01 nRing 0
Solubility: LogS -4.536 nHRing 0
Solubility: LogP 2.625 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 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 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 3 APOL 25.0515
nHD 0 BPOL 14.4985
QED 0.59
Synth 4.247
Natural Product Likeliness 1.179
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.361
MDCK 0.0000184
BBB 0.787
PPB 0.532061
VDSS 1.296
FU 0.331541
CYP1A2-inh 0.933
CYP1A2-sub 0.928
CYP2c19-inh 0.953
CYP2c19-sub 0.909
CYP2c9-inh 0.828
CYP2c9-sub 0.704
CYP2d6-inh 0.026
CYP2d6-sub 0.681
CYP3a4-inh 0.015
CYP3a4-sub 0.292
CL 11.986
T12 0.206
hERG 0.072
Ames 0.238
ROA 0.961
SkinSen 0.944
Carcinogencity 0.378
EI 0.993
Respiratory 0.98
NR-Aromatase 0.012
Antiviral No
Prediction 0.955957