Chemoinformaics analysis of DIALLYL-SULFIDE
Molecular Weight | 114.213 | nRot | 4 |
Heavy Atom Molecular Weight | 104.133 | nRig | 2 |
Exact Molecular Weight | 114.05 | nRing | 0 |
Solubility: LogS | -2.012 | nHRing | 0 |
Solubility: LogP | 2.326 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | APOL | 19.5879 |
nHD | 0 | BPOL | 12.4921 |
QED | 0.398 |
Synth | 3.405 |
Natural Product Likeliness | 0.047 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.062 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.618 |
MDCK | 0.0000192 |
BBB | 0.936 |
PPB | 0.757412 |
VDSS | 1.247 |
FU | 0.0563404 |
CYP1A2-inh | 0.821 |
CYP1A2-sub | 0.709 |
CYP2c19-inh | 0.428 |
CYP2c19-sub | 0.819 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.836 |
CYP2d6-inh | 0.313 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.607 |
CYP3a4-sub | 0.336 |
CL | 11.594 |
T12 | 0.866 |
hERG | 0.005 |
Ames | 0.104 |
ROA | 0.046 |
SkinSen | 0.94 |
Carcinogencity | 0.46 |
EI | 0.996 |
Respiratory | 0.266 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.952376 |