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 |