Chemoinformaics analysis of Decyl acetate
Molecular Weight | 200.322 | nRot | 9 |
Heavy Atom Molecular Weight | 176.13 | nRig | 2 |
Exact Molecular Weight | 200.178 | nRing | 0 |
Solubility: LogS | -1.911 | nHRing | 0 |
Solubility: LogP | 2.159 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 37.647 |
nHD | 0 | BPOL | 26.681 |
QED | 0.611 |
Synth | 2.612 |
Natural Product Likeliness | 1.578 |
NR-PPAR-gamma | 0.662 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.961 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.455 |
MDCK | 0.0000598 |
BBB | 0.987 |
PPB | 0.541343 |
VDSS | 0.695 |
FU | 0.52274 |
CYP1A2-inh | 0.128 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.699 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.731 |
CYP2d6-inh | 0.072 |
CYP2d6-sub | 0.264 |
CYP3a4-inh | 0.092 |
CYP3a4-sub | 0.268 |
CL | 6.759 |
T12 | 0.844 |
hERG | 0.006 |
Ames | 0.01 |
ROA | 0.004 |
SkinSen | 0.822 |
Carcinogencity | 0.154 |
EI | 0.702 |
Respiratory | 0.033 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.687033 |