Chemoinformaics analysis of 2-Hydroxyethyl disulfide


Molecular Weight 154.256 nRot 5
Heavy Atom Molecular Weight 144.176 nRig 6
Exact Molecular Weight 154.012 nRing 0
Solubility: LogS -2.581 nHRing 0
Solubility: LogP 2.822 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 4 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 2 No. of Arom Bond 0
nHA 4 APOL 20.7519
nHD 2 BPOL 12.4921
QED 0.461
Synth 2.729
Natural Product Likeliness 2.02
NR-PPAR-gamma 0.947
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.936
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.45
MDCK 0.0000454
BBB 0.961
PPB 0.854177
VDSS 0.65
FU 0.189248
CYP1A2-inh 0.211
CYP1A2-sub 0.214
CYP2c19-inh 0.068
CYP2c19-sub 0.39
CYP2c9-inh 0.03
CYP2c9-sub 0.875
CYP2d6-inh 0.025
CYP2d6-sub 0.383
CYP3a4-inh 0.123
CYP3a4-sub 0.226
CL 9.284
T12 0.726
hERG 0.017
Ames 0.03
ROA 0.016
SkinSen 0.922
Carcinogencity 0.733
EI 0.912
Respiratory 0.122
NR-Aromatase 0.017
Antiviral No
Prediction 0.928323