Chemoinformaics analysis of Dipropyl Disulfide
Molecular Weight | 150.312 | nRot | 5 |
Heavy Atom Molecular Weight | 136.2 | nRig | 0 |
Exact Molecular Weight | 150.054 | nRing | 0 |
Solubility: LogS | -3.925 | nHRing | 0 |
Solubility: LogP | 3.212 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 2 | APOL | 25.1551 |
nHD | 0 | BPOL | 16.5049 |
QED | 0.436 |
Synth | 2.819 |
Natural Product Likeliness | 0.276 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.01 |
HIA | 0.004 |
CACO-2 | -4.241 |
MDCK | 0.0000279 |
BBB | 0.906 |
PPB | 0.845563 |
VDSS | 1.268 |
FU | 0.143286 |
CYP1A2-inh | 0.897 |
CYP1A2-sub | 0.919 |
CYP2c19-inh | 0.401 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.798 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.18 |
CL | 13.487 |
T12 | 0.295 |
hERG | 0.045 |
Ames | 0.121 |
ROA | 0.042 |
SkinSen | 0.887 |
Carcinogencity | 0.381 |
EI | 0.995 |
Respiratory | 0.387 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.951689 |