Chemoinformaics analysis of N-(2-HYDROXYETHYL)-3,3-BIS(METHYLSULFANYL)PROPANAMIDE


Molecular Weight 209.336 nRot 6
Heavy Atom Molecular Weight 194.216 nRig 1
Exact Molecular Weight 209.054 nRing 0
Solubility: LogS -0.882 nHRing 0
Solubility: LogP 0.3 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 4 APOL 30.1959
nHD 2 BPOL 21.4061
QED 0.627
Synth 3.098
Natural Product Likeliness -0.229
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.088
HIA 0.024
CACO-2 -5.332
MDCK 0.00000424
BBB 0.819
PPB 0.249816
VDSS 0.9
FU 0.803418
CYP1A2-inh 0.028
CYP1A2-sub 0.144
CYP2c19-inh 0.022
CYP2c19-sub 0.391
CYP2c9-inh 0.007
CYP2c9-sub 0.077
CYP2d6-inh 0.001
CYP2d6-sub 0.116
CYP3a4-inh 0.004
CYP3a4-sub 0.204
CL 5.768
T12 0.915
hERG 0.013
Ames 0.016
ROA 0.004
SkinSen 0.253
Carcinogencity 0.077
EI 0.219
Respiratory 0.013
NR-Aromatase 0.004
Antiviral No
Prediction 0.918588