Chemoinformaics analysis of 3-METHYLSULFANYLPROPANAL
Molecular Weight | 104.174 | nRot | 3 |
Heavy Atom Molecular Weight | 96.11 | nRig | 1 |
Exact Molecular Weight | 104.03 | nRing | 0 |
Solubility: LogS | -0.686 | nHRing | 0 |
Solubility: LogP | 0.447 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 15.7163 |
nHD | 0 | BPOL | 11.3537 |
QED | 0.391 |
Synth | 3.005 |
Natural Product Likeliness | 0.612 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.008 |
HIA | 0.006 |
CACO-2 | -4.499 |
MDCK | 0.0000242 |
BBB | 0.958 |
PPB | 0.342354 |
VDSS | 1.115 |
FU | 0.769732 |
CYP1A2-inh | 0.104 |
CYP1A2-sub | 0.717 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.792 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.151 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.343 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.269 |
CL | 8.933 |
T12 | 0.865 |
hERG | 0.037 |
Ames | 0.547 |
ROA | 0.029 |
SkinSen | 0.948 |
Carcinogencity | 0.207 |
EI | 0.995 |
Respiratory | 0.653 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.984927 |