Chemoinformaics analysis of Butyl methyl trisulfide


Molecular Weight 168.352 nRot 5
Heavy Atom Molecular Weight 156.256 nRig 0
Exact Molecular Weight 168.01 nRing 0
Solubility: LogS -4.758 nHRing 0
Solubility: LogP 2.642 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 0.456
Synth 3.284
Natural Product Likeliness 1.199
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.008
HIA 0.005
CACO-2 -4.428
MDCK 0.0000278
BBB 0.711
PPB 0.569573
VDSS 1.172
FU 0.239016
CYP1A2-inh 0.954
CYP1A2-sub 0.932
CYP2c19-inh 0.968
CYP2c19-sub 0.882
CYP2c9-inh 0.806
CYP2c9-sub 0.813
CYP2d6-inh 0.073
CYP2d6-sub 0.725
CYP3a4-inh 0.026
CYP3a4-sub 0.241
CL 11.759
T12 0.191
hERG 0.216
Ames 0.534
ROA 0.855
SkinSen 0.949
Carcinogencity 0.302
EI 0.995
Respiratory 0.982
NR-Aromatase 0.033
Antiviral No
Prediction 0.956914