Chemoinformaics analysis of Furfuryl octanoate
Molecular Weight | 224.3 | nRot | 8 |
Heavy Atom Molecular Weight | 204.14 | nRig | 6 |
Exact Molecular Weight | 224.141 | nRing | 1 |
Solubility: LogS | -3.731 | nHRing | 1 |
Solubility: LogP | 3.961 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 37.4519 |
nHD | 0 | BPOL | 24.4041 |
QED | 0.499 |
Synth | 1.896 |
Natural Product Likeliness | -0.315 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.079 |
Pgp-sub | 0.026 |
HIA | 0.003 |
CACO-2 | -4.473 |
MDCK | 0.0000269 |
BBB | 0.531 |
PPB | 0.952555 |
VDSS | 2.117 |
FU | 0.0415265 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.408 |
CYP2c19-inh | 0.93 |
CYP2c19-sub | 0.086 |
CYP2c9-inh | 0.861 |
CYP2c9-sub | 0.646 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.176 |
CYP3a4-sub | 0.268 |
CL | 11.344 |
T12 | 0.868 |
hERG | 0.265 |
Ames | 0.174 |
ROA | 0.402 |
SkinSen | 0.411 |
Carcinogencity | 0.354 |
EI | 0.954 |
Respiratory | 0.613 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.672306 |