Chemoinformaics analysis of Furoquinolines( Dictamine)
Molecular Weight | 199.209 | nRot | 1 |
Heavy Atom Molecular Weight | 190.137 | nRig | 15 |
Exact Molecular Weight | 199.063 | nRing | 3 |
Solubility: LogS | -3.785 | nHRing | 2 |
Solubility: LogP | 3.026 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 28.7451 |
nHD | 0 | BPOL | 13.6409 |
QED | 0.604 |
Synth | 2.272 |
Natural Product Likeliness | 0.66 |
NR-PPAR-gamma | 0.71 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.757 |
MDCK | 0.0000349 |
BBB | 0.783 |
PPB | 0.956828 |
VDSS | 0.618 |
FU | 0.0404483 |
CYP1A2-inh | 0.995 |
CYP1A2-sub | 0.908 |
CYP2c19-inh | 0.879 |
CYP2c19-sub | 0.285 |
CYP2c9-inh | 0.489 |
CYP2c9-sub | 0.819 |
CYP2d6-inh | 0.699 |
CYP2d6-sub | 0.868 |
CYP3a4-inh | 0.598 |
CYP3a4-sub | 0.293 |
CL | 8.513 |
T12 | 0.364 |
hERG | 0.089 |
Ames | 0.794 |
ROA | 0.506 |
SkinSen | 0.181 |
Carcinogencity | 0.826 |
EI | 0.249 |
Respiratory | 0.937 |
NR-Aromatase | 0.49 |
Antiviral | No |
Prediction | 0.625988 |