Chemoinformaics analysis of 7-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxyfuro[2,3-b]quinoline
Molecular Weight | 317.341 | nRot | 5 |
Heavy Atom Molecular Weight | 298.189 | nRig | 15 |
Exact Molecular Weight | 317.126 | nRing | 3 |
Solubility: LogS | -3.297 | nHRing | 2 |
Solubility: LogP | 2.643 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 6 | APOL | 46.1691 |
nHD | 2 | BPOL | 25.4089 |
QED | 0.752 |
Synth | 3.211 |
Natural Product Likeliness | 1.135 |
NR-PPAR-gamma | 0.774 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.01 |
HIA | 0.024 |
CACO-2 | -4.919 |
MDCK | 0.0000192 |
BBB | 0.63 |
PPB | 0.933737 |
VDSS | 0.489 |
FU | 0.0482132 |
CYP1A2-inh | 0.903 |
CYP1A2-sub | 0.659 |
CYP2c19-inh | 0.139 |
CYP2c19-sub | 0.538 |
CYP2c9-inh | 0.399 |
CYP2c9-sub | 0.747 |
CYP2d6-inh | 0.432 |
CYP2d6-sub | 0.773 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.339 |
CL | 11.494 |
T12 | 0.287 |
hERG | 0.079 |
Ames | 0.149 |
ROA | 0.093 |
SkinSen | 0.114 |
Carcinogencity | 0.783 |
EI | 0.015 |
Respiratory | 0.772 |
NR-Aromatase | 0.5 |
Antiviral | Yes |
Prediction | 0.814435 |