Chemoinformaics analysis of Bis(1-methyl propenyl) disulfide
Molecular Weight | 174.334 | nRot | 3 |
Heavy Atom Molecular Weight | 160.222 | nRig | 2 |
Exact Molecular Weight | 174.054 | nRing | 0 |
Solubility: LogS | -4.656 | nHRing | 0 |
Solubility: LogP | 3.825 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | 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 | 8 | 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 | 28.4951 |
nHD | 0 | BPOL | 16.5049 |
QED | 0.588 |
Synth | 4.359 |
Natural Product Likeliness | 0.495 |
NR-PPAR-gamma | 0.365 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.358 |
MDCK | 0.0000185 |
BBB | 0.895 |
PPB | 0.942337 |
VDSS | 2.181 |
FU | 0.107711 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.922 |
CYP2c19-inh | 0.968 |
CYP2c19-sub | 0.825 |
CYP2c9-inh | 0.647 |
CYP2c9-sub | 0.76 |
CYP2d6-inh | 0.436 |
CYP2d6-sub | 0.321 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.238 |
CL | 12.758 |
T12 | 0.254 |
hERG | 0.009 |
Ames | 0.053 |
ROA | 0.098 |
SkinSen | 0.961 |
Carcinogencity | 0.043 |
EI | 0.994 |
Respiratory | 0.943 |
NR-Aromatase | 0.329 |
Antiviral | No |
Prediction | 0.946314 |