Chemoinformaics analysis of (E)-Ethylene, 1,2-bis(methylthio)-


Molecular Weight 120.242 nRot 2
Heavy Atom Molecular Weight 112.178 nRig 1
Exact Molecular Weight 120.007 nRing 0
Solubility: LogS -2.063 nHRing 0
Solubility: LogP 2.435 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 2 APOL 17.8143
nHD 0 BPOL 12.9457
QED 0.548
Synth 4.469
Natural Product Likeliness 0.831
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.733
MDCK 0.0000126
BBB 0.721
PPB 0.720609
VDSS 1.33
FU 0.303117
CYP1A2-inh 0.928
CYP1A2-sub 0.743
CYP2c19-inh 0.177
CYP2c19-sub 0.766
CYP2c9-inh 0.042
CYP2c9-sub 0.637
CYP2d6-inh 0.024
CYP2d6-sub 0.798
CYP3a4-inh 0.02
CYP3a4-sub 0.327
CL 11.521
T12 0.857
hERG 0.002
Ames 0.008
ROA 0.191
SkinSen 0.924
Carcinogencity 0.17
EI 0.996
Respiratory 0.789
NR-Aromatase 0.438
Antiviral No
Prediction 0.984927