Chemoinformaics analysis of S-Methyl methanethiosulfonate


Molecular Weight 126.202 nRot 1
Heavy Atom Molecular Weight 120.154 nRig 2
Exact Molecular Weight 125.981 nRing 0
Solubility: LogS -0.898 nHRing 0
Solubility: LogP 0.279 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 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 3 APOL 14.7448
nHD 0 BPOL 12.6752
QED 0.474
Synth 2.931
Natural Product Likeliness -0.974
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.011
CACO-2 -5.179
MDCK 0.0000186
BBB 0.993
PPB 0.242684
VDSS 0.642
FU 0.837964
CYP1A2-inh 0.115
CYP1A2-sub 0.927
CYP2c19-inh 0.026
CYP2c19-sub 0.809
CYP2c9-inh 0.014
CYP2c9-sub 0.19
CYP2d6-inh 0.003
CYP2d6-sub 0.2
CYP3a4-inh 0.004
CYP3a4-sub 0.52
CL 5.469
T12 0.665
hERG 0.015
Ames 0.19
ROA 0.929
SkinSen 0.858
Carcinogencity 0.547
EI 0.991
Respiratory 0.88
NR-Aromatase 0.002
Antiviral No
Prediction 0.988