Chemoinformaics analysis of Diallyltrisulfide (DTS)
Molecular Weight | 178.347 | nRot | 6 |
Heavy Atom Molecular Weight | 168.267 | nRig | 2 |
Exact Molecular Weight | 177.994 | nRing | 0 |
Solubility: LogS | -4.408 | nHRing | 0 |
Solubility: LogP | 2.302 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 25.3879 |
nHD | 0 | BPOL | 12.4921 |
QED | 0.348 |
Synth | 3.972 |
Natural Product Likeliness | 1.203 |
NR-PPAR-gamma | 0.078 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.085 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.561 |
MDCK | 0.0000247 |
BBB | 0.954 |
PPB | 0.753345 |
VDSS | 0.977 |
FU | 0.0425128 |
CYP1A2-inh | 0.899 |
CYP1A2-sub | 0.887 |
CYP2c19-inh | 0.975 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.884 |
CYP2c9-sub | 0.888 |
CYP2d6-inh | 0.502 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.694 |
CYP3a4-sub | 0.4 |
CL | 11.88 |
T12 | 0.237 |
hERG | 0.02 |
Ames | 0.89 |
ROA | 0.581 |
SkinSen | 0.964 |
Carcinogencity | 0.584 |
EI | 0.995 |
Respiratory | 0.962 |
NR-Aromatase | 0.025 |
Antiviral | No |
Prediction | 0.972242 |