Chemoinformaics analysis of 1-propenyl allyl thiosulfinate
Molecular Weight | 178.278 | nRot | 5 |
Heavy Atom Molecular Weight | 168.198 | nRig | 3 |
Exact Molecular Weight | 178.012 | nRing | 0 |
Solubility: LogS | -2.808 | nHRing | 0 |
Solubility: LogP | 1.996 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 24.0919 |
nHD | 0 | BPOL | 16.3261 |
QED | 0.366 |
Synth | 5.075 |
Natural Product Likeliness | 1.032 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.004 |
CACO-2 | -4.613 |
MDCK | 0.0000273 |
BBB | 0.786 |
PPB | 0.779131 |
VDSS | 0.949 |
FU | 0.0660361 |
CYP1A2-inh | 0.27 |
CYP1A2-sub | 0.686 |
CYP2c19-inh | 0.183 |
CYP2c19-sub | 0.889 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.551 |
CYP2d6-inh | 0.366 |
CYP2d6-sub | 0.783 |
CYP3a4-inh | 0.26 |
CYP3a4-sub | 0.663 |
CL | 11.421 |
T12 | 0.755 |
hERG | 0.002 |
Ames | 0.078 |
ROA | 0.031 |
SkinSen | 0.948 |
Carcinogencity | 0.986 |
EI | 0.979 |
Respiratory | 0.904 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.95596 |