Chemoinformaics analysis of 2-Tridecylfuran
Molecular Weight | 250.426 | nRot | 12 |
Heavy Atom Molecular Weight | 220.186 | nRig | 5 |
Exact Molecular Weight | 250.23 | nRing | 1 |
Solubility: LogS | -6.874 | nHRing | 1 |
Solubility: LogP | 7.571 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 1 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 49.1958 |
nHD | 0 | BPOL | 31.8322 |
QED | 0.406 |
Synth | 1.854 |
Natural Product Likeliness | -0.145 |
NR-PPAR-gamma | 0.069 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.023 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.673 |
MDCK | 0.0000106 |
BBB | 0.118 |
PPB | 0.976289 |
VDSS | 3.087 |
FU | 0.0144595 |
CYP1A2-inh | 0.615 |
CYP1A2-sub | 0.205 |
CYP2c19-inh | 0.56 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.234 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.196 |
CYP2d6-sub | 0.079 |
CYP3a4-inh | 0.301 |
CYP3a4-sub | 0.114 |
CL | 5.666 |
T12 | 0.129 |
hERG | 0.26 |
Ames | 0.02 |
ROA | 0.195 |
SkinSen | 0.937 |
Carcinogencity | 0.106 |
EI | 0.985 |
Respiratory | 0.807 |
NR-Aromatase | 0.022 |
Antiviral | Yes |
Prediction | 0.699345 |