Chemoinformaics analysis of Methyl 1-(methylthio)propyl disulfide


Molecular Weight 168.352 nRot 4
Heavy Atom Molecular Weight 156.256 nRig 0
Exact Molecular Weight 168.01 nRing 0
Solubility: LogS -3.56 nHRing 0
Solubility: LogP 2.765 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 16.9585
QED 0.468
Synth 4.523
Natural Product Likeliness 1.186
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.017
CACO-2 -4.687
MDCK 0.0000112
BBB 0.591
PPB 0.744693
VDSS 1.357
FU 0.153579
CYP1A2-inh 0.971
CYP1A2-sub 0.885
CYP2c19-inh 0.443
CYP2c19-sub 0.882
CYP2c9-inh 0.237
CYP2c9-sub 0.632
CYP2d6-inh 0.005
CYP2d6-sub 0.699
CYP3a4-inh 0.011
CYP3a4-sub 0.34
CL 13.281
T12 0.501
hERG 0.006
Ames 0.006
ROA 0.239
SkinSen 0.823
Carcinogencity 0.794
EI 0.983
Respiratory 0.681
NR-Aromatase 0.009
Antiviral No
Prediction 0.957366