Chemoinformaics analysis of 1-propene-1-sulfenic acid


Molecular Weight 90.147 nRot 1
Heavy Atom Molecular Weight 84.099 nRig 1
Exact Molecular Weight 90.0139 nRing 0
Solubility: LogS -0.22 nHRing 0
Solubility: LogP 1.449 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 0.495
Synth 4.794
Natural Product Likeliness 1.587
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.045
CACO-2 -4.506
MDCK 0.0000142
BBB 0.992
PPB 0.541218
VDSS 1.487
FU 0.546319
CYP1A2-inh 0.344
CYP1A2-sub 0.517
CYP2c19-inh 0.047
CYP2c19-sub 0.54
CYP2c9-inh 0.01
CYP2c9-sub 0.872
CYP2d6-inh 0.035
CYP2d6-sub 0.626
CYP3a4-inh 0.006
CYP3a4-sub 0.096
CL 9.017
T12 0.846
hERG 0.003
Ames 0.482
ROA 0.934
SkinSen 0.923
Carcinogencity 0.284
EI 0.995
Respiratory 0.973
NR-Aromatase 0.019
Antiviral No
Prediction 0.979126