Chemoinformaics analysis of propanethial S-oxide (thiopropanal S-oxide)
Molecular Weight | 90.147 | nRot | 1 |
Heavy Atom Molecular Weight | 84.099 | nRig | 2 |
Exact Molecular Weight | 90.0139 | nRing | 0 |
Solubility: LogS | -1.821 | nHRing | 0 |
Solubility: LogP | 1.662 | 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 | 1 | APOL | 12.7128 |
nHD | 0 | BPOL | 9.34724 |
QED | 0.426 |
Synth | 4.801 |
Natural Product Likeliness | 0.077 |
NR-PPAR-gamma | 0.477 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.203 |
MDCK | 0.0000319 |
BBB | 0.984 |
PPB | 0.425495 |
VDSS | 0.753 |
FU | 0.631292 |
CYP1A2-inh | 0.746 |
CYP1A2-sub | 0.917 |
CYP2c19-inh | 0.208 |
CYP2c19-sub | 0.838 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.752 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.731 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.234 |
CL | 7.655 |
T12 | 0.723 |
hERG | 0.029 |
Ames | 0.539 |
ROA | 0.736 |
SkinSen | 0.847 |
Carcinogencity | 0.747 |
EI | 0.995 |
Respiratory | 0.896 |
NR-Aromatase | 0.113 |
Antiviral | No |
Prediction | 0.948793 |