Chemoinformaics analysis of S-allylsulfenic acid


Molecular Weight 90.147 nRot 2
Heavy Atom Molecular Weight 84.099 nRig 1
Exact Molecular Weight 90.0139 nRing 0
Solubility: LogS -0.252 nHRing 0
Solubility: LogP 0.841 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 2 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 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 12.7128
nHD 1 BPOL 8.47924
QED 0.408
Synth 4.256
Natural Product Likeliness 0.913
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.011
CACO-2 -4.426
MDCK 0.0000183
BBB 0.991
PPB 0.640365
VDSS 1.052
FU 0.330813
CYP1A2-inh 0.151
CYP1A2-sub 0.673
CYP2c19-inh 0.05
CYP2c19-sub 0.59
CYP2c9-inh 0.013
CYP2c9-sub 0.888
CYP2d6-inh 0.017
CYP2d6-sub 0.813
CYP3a4-inh 0.016
CYP3a4-sub 0.168
CL 8.153
T12 0.815
hERG 0.006
Ames 0.124
ROA 0.739
SkinSen 0.879
Carcinogencity 0.337
EI 0.994
Respiratory 0.841
NR-Aromatase 0.006
Antiviral No
Prediction 0.979126