Chemoinformaics analysis of Allyl propyl tetrasulfide
Molecular Weight | 212.43 | nRot | 7 |
Heavy Atom Molecular Weight | 200.334 | nRig | 1 |
Exact Molecular Weight | 211.982 | nRing | 0 |
Solubility: LogS | -5.118 | nHRing | 0 |
Solubility: LogP | 2.635 | 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 | 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 | 12 | 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 | 29.6215 |
nHD | 0 | BPOL | 14.4985 |
QED | 0.351 |
Synth | 3.785 |
Natural Product Likeliness | 1.434 |
NR-PPAR-gamma | 0.053 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.596 |
MDCK | 0.0000253 |
BBB | 0.972 |
PPB | 0.683135 |
VDSS | 1.094 |
FU | 0.0864921 |
CYP1A2-inh | 0.904 |
CYP1A2-sub | 0.917 |
CYP2c19-inh | 0.99 |
CYP2c19-sub | 0.882 |
CYP2c9-inh | 0.91 |
CYP2c9-sub | 0.894 |
CYP2d6-inh | 0.111 |
CYP2d6-sub | 0.86 |
CYP3a4-inh | 0.188 |
CYP3a4-sub | 0.279 |
CL | 10.244 |
T12 | 0.093 |
hERG | 0.141 |
Ames | 0.855 |
ROA | 0.682 |
SkinSen | 0.964 |
Carcinogencity | 0.387 |
EI | 0.995 |
Respiratory | 0.984 |
NR-Aromatase | 0.084 |
Antiviral | No |
Prediction | 0.944012 |