Chemoinformaics analysis of Linalyl butyrate
Molecular Weight | 224.344 | nRot | 7 |
Heavy Atom Molecular Weight | 200.152 | nRig | 6 |
Exact Molecular Weight | 224.178 | nRing | 0 |
Solubility: LogS | -6.922 | nHRing | 0 |
Solubility: LogP | 8.6 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | 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 | 14 | 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 | 40.987 |
nHD | 0 | BPOL | 26.681 |
QED | 0.164 |
Synth | 2.243 |
Natural Product Likeliness | 0.34 |
NR-PPAR-gamma | 0.238 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -4.969 |
MDCK | 0.0000163 |
BBB | 0.019 |
PPB | 0.968917 |
VDSS | 2.337 |
FU | 0.0169385 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.168 |
CYP2c19-inh | 0.349 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.095 |
CYP2c9-sub | 0.934 |
CYP2d6-inh | 0.264 |
CYP2d6-sub | 0.014 |
CYP3a4-inh | 0.251 |
CYP3a4-sub | 0.05 |
CL | 5.685 |
T12 | 0.058 |
hERG | 0.381 |
Ames | 0.004 |
ROA | 0.004 |
SkinSen | 0.967 |
Carcinogencity | 0.059 |
EI | 0.988 |
Respiratory | 0.464 |
NR-Aromatase | 0.191 |
Antiviral | Yes |
Prediction | 0.777152 |