Chemoinformaics analysis of Decyl -2- ethyl hexyl sulphurate
Molecular Weight | 350.565 | nRot | 18 |
Heavy Atom Molecular Weight | 312.261 | nRig | 2 |
Exact Molecular Weight | 350.249 | nRing | 0 |
Solubility: LogS | -6.971 | nHRing | 0 |
Solubility: LogP | 6.914 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 61.5061 |
nHD | 0 | BPOL | 48.2499 |
QED | 0.295 |
Synth | 2.155 |
Natural Product Likeliness | 0.251 |
NR-PPAR-gamma | 0.979 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.034 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.865 |
MDCK | 0.0000151 |
BBB | 0.049 |
PPB | 0.984301 |
VDSS | 1.282 |
FU | 0.0110804 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.411 |
CYP2c19-inh | 0.124 |
CYP2c19-sub | 0.385 |
CYP2c9-inh | 0.124 |
CYP2c9-sub | 0.779 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.03 |
CL | 5.352 |
T12 | 0.019 |
hERG | 0.435 |
Ames | 0.894 |
ROA | 0.089 |
SkinSen | 0.973 |
Carcinogencity | 0.834 |
EI | 0.971 |
Respiratory | 0.977 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.786765 |