Chemoinformaics analysis of Methyl propyl pentasulfide
Molecular Weight | 218.459 | nRot | 6 |
Heavy Atom Molecular Weight | 208.379 | nRig | 0 |
Exact Molecular Weight | 217.939 | nRing | 0 |
Solubility: LogS | -5.109 | nHRing | 0 |
Solubility: LogP | 2.107 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | 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 | 4 | 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 | 5 | APOL | 27.8479 |
nHD | 0 | BPOL | 12.4921 |
QED | 0.478 |
Synth | 4.05 |
Natural Product Likeliness | 1.851 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -4.888 |
MDCK | 0.0000238 |
BBB | 0.968 |
PPB | 0.478319 |
VDSS | 1.058 |
FU | 0.364255 |
CYP1A2-inh | 0.913 |
CYP1A2-sub | 0.913 |
CYP2c19-inh | 0.993 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.878 |
CYP2c9-sub | 0.803 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.239 |
CL | 8.979 |
T12 | 0.06 |
hERG | 0.344 |
Ames | 0.751 |
ROA | 0.549 |
SkinSen | 0.968 |
Carcinogencity | 0.21 |
EI | 0.995 |
Respiratory | 0.988 |
NR-Aromatase | 0.377 |
Antiviral | No |
Prediction | 0.947582 |