Chemoinformaics analysis of Dipropyl trisulfide
Molecular Weight | 182.379 | nRot | 6 |
Heavy Atom Molecular Weight | 168.267 | nRig | 7 |
Exact Molecular Weight | 182.026 | nRing | 0 |
Solubility: LogS | -2.474 | nHRing | 0 |
Solubility: LogP | 2.73 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | 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 | 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 | 3 | APOL | 28.0551 |
nHD | 0 | BPOL | 16.5049 |
QED | 0.586 |
Synth | 2.716 |
Natural Product Likeliness | 1.761 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.932 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.443 |
MDCK | 0.0000441 |
BBB | 0.954 |
PPB | 0.817257 |
VDSS | 0.626 |
FU | 0.229849 |
CYP1A2-inh | 0.225 |
CYP1A2-sub | 0.243 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.366 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.848 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.422 |
CYP3a4-inh | 0.14 |
CYP3a4-sub | 0.222 |
CL | 9.17 |
T12 | 0.732 |
hERG | 0.014 |
Ames | 0.019 |
ROA | 0.014 |
SkinSen | 0.925 |
Carcinogencity | 0.727 |
EI | 0.908 |
Respiratory | 0.129 |
NR-Aromatase | 0.025 |
Antiviral | No |
Prediction | 0.974447 |