Chemoinformaics analysis of Methyl propyl trisulfide
Molecular Weight | 154.325 | nRot | 4 |
Heavy Atom Molecular Weight | 144.245 | nRig | 0 |
Exact Molecular Weight | 153.994 | nRing | 0 |
Solubility: LogS | -4.394 | nHRing | 0 |
Solubility: LogP | 2.109 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | APOL | 22.0479 |
nHD | 0 | BPOL | 12.4921 |
QED | 0.451 |
Synth | 3.621 |
Natural Product Likeliness | 1.703 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.006 |
CACO-2 | -4.389 |
MDCK | 0.0000262 |
BBB | 0.753 |
PPB | 0.500546 |
VDSS | 1.163 |
FU | 0.327069 |
CYP1A2-inh | 0.921 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.958 |
CYP2c19-sub | 0.891 |
CYP2c9-inh | 0.757 |
CYP2c9-sub | 0.815 |
CYP2d6-inh | 0.052 |
CYP2d6-sub | 0.796 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.246 |
CL | 11.719 |
T12 | 0.222 |
hERG | 0.191 |
Ames | 0.588 |
ROA | 0.898 |
SkinSen | 0.946 |
Carcinogencity | 0.323 |
EI | 0.996 |
Respiratory | 0.983 |
NR-Aromatase | 0.027 |
Antiviral | No |
Prediction | 0.953815 |