Chemoinformaics analysis of 1-(Methylthioethyl) methyl disulfide


Molecular Weight 154.325 nRot 3
Heavy Atom Molecular Weight 144.245 nRig 0
Exact Molecular Weight 153.994 nRing 0
Solubility: LogS -2.771 nHRing 0
Solubility: LogP 2.258 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 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 22.0479
nHD 0 BPOL 14.9521
QED 0.453
Synth 4.652
Natural Product Likeliness 0.334
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.013
CACO-2 -4.909
MDCK 0.00000887
BBB 0.667
PPB 0.6969
VDSS 1.49
FU 0.283248
CYP1A2-inh 0.965
CYP1A2-sub 0.889
CYP2c19-inh 0.268
CYP2c19-sub 0.894
CYP2c9-inh 0.113
CYP2c9-sub 0.728
CYP2d6-inh 0.003
CYP2d6-sub 0.761
CYP3a4-inh 0.008
CYP3a4-sub 0.379
CL 12.406
T12 0.77
hERG 0.004
Ames 0.018
ROA 0.791
SkinSen 0.852
Carcinogencity 0.503
EI 0.985
Respiratory 0.563
NR-Aromatase 0.012
Antiviral No
Prediction 0.951958