Chemoinformaics analysis of (E)-N-(2-HYDROXYETHYL)-3-METHYLSULFANYLPROP-2-ENAMIDE


Molecular Weight 161.226 nRot 4
Heavy Atom Molecular Weight 150.138 nRig 2
Exact Molecular Weight 161.051 nRing 0
Solubility: LogS 0.137 nHRing 0
Solubility: LogP 0.006 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 22.9587
nHD 2 BPOL 14.9333
QED 0.569
Synth 2.948
Natural Product Likeliness 0.859
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.029
HIA 0.039
CACO-2 -4.937
MDCK 0.0000112
BBB 0.92
PPB 0.0719897
VDSS 1.035
FU 0.870102
CYP1A2-inh 0.051
CYP1A2-sub 0.105
CYP2c19-inh 0.029
CYP2c19-sub 0.226
CYP2c9-inh 0.024
CYP2c9-sub 0.182
CYP2d6-inh 0.004
CYP2d6-sub 0.142
CYP3a4-inh 0.007
CYP3a4-sub 0.148
CL 5.807
T12 0.915
hERG 0.018
Ames 0.025
ROA 0.758
SkinSen 0.891
Carcinogencity 0.349
EI 0.97
Respiratory 0.513
NR-Aromatase 0.016
Antiviral No
Prediction 0.955695