Chemoinformaics analysis of S-propyl cysteine sulfoxide (propiin)
Molecular Weight | 179.241 | nRot | 5 |
Heavy Atom Molecular Weight | 166.137 | nRig | 1 |
Exact Molecular Weight | 179.062 | nRing | 0 |
Solubility: LogS | -0.277 | nHRing | 0 |
Solubility: LogP | -2.502 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 25.0943 |
nHD | 1 | BPOL | 18.1957 |
QED | 0.506 |
Synth | 5.407 |
Natural Product Likeliness | 0.334 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.575 |
HIA | 0.052 |
CACO-2 | -5.32 |
MDCK | 0.000952525 |
BBB | 0.478 |
PPB | 0.150165 |
VDSS | 0.754 |
FU | 0.84604 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.07 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.636 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.023 |
CL | 2.651 |
T12 | 0.874 |
hERG | 0.025 |
Ames | 0.059 |
ROA | 0.172 |
SkinSen | 0.172 |
Carcinogencity | 0.8 |
EI | 0.115 |
Respiratory | 0.32 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.931082 |