Chemoinformaics analysis of DIALLYL TETRASULFIDE
Molecular Weight | 210.414 | nRot | 7 |
Heavy Atom Molecular Weight | 200.334 | nRig | 2 |
Exact Molecular Weight | 209.967 | nRing | 0 |
Solubility: LogS | -4.961 | nHRing | 0 |
Solubility: LogP | 2.297 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 28.2879 |
nHD | 0 | BPOL | 12.4921 |
QED | 0.353 |
Synth | 4.11 |
Natural Product Likeliness | 1.155 |
NR-PPAR-gamma | 0.084 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.139 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.732 |
MDCK | 0.0000236 |
BBB | 0.989 |
PPB | 0.749495 |
VDSS | 0.891 |
FU | 0.0518833 |
CYP1A2-inh | 0.92 |
CYP1A2-sub | 0.887 |
CYP2c19-inh | 0.99 |
CYP2c19-sub | 0.837 |
CYP2c9-inh | 0.924 |
CYP2c9-sub | 0.894 |
CYP2d6-inh | 0.184 |
CYP2d6-sub | 0.886 |
CYP3a4-inh | 0.666 |
CYP3a4-sub | 0.416 |
CL | 10.225 |
T12 | 0.105 |
hERG | 0.068 |
Ames | 0.946 |
ROA | 0.431 |
SkinSen | 0.971 |
Carcinogencity | 0.481 |
EI | 0.993 |
Respiratory | 0.984 |
NR-Aromatase | 0.065 |
Antiviral | No |
Prediction | 0.955377 |