Chemoinformaics analysis of AURAPTENE
Molecular Weight | 298.382 | nRot | 6 |
Heavy Atom Molecular Weight | 276.206 | nRig | 14 |
Exact Molecular Weight | 298.157 | nRing | 2 |
Solubility: LogS | -5.577 | nHRing | 1 |
Solubility: LogP | 5.868 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 48.8054 |
nHD | 0 | BPOL | 26.4106 |
QED | 0.564 |
Synth | 2.498 |
Natural Product Likeliness | 1.415 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.986 |
Pgp-sub | 0.008 |
HIA | 0.004 |
CACO-2 | -4.705 |
MDCK | 0.0000176 |
BBB | 0.016 |
PPB | 0.885733 |
VDSS | 2.671 |
FU | 0.0673805 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.264 |
CYP2c19-inh | 0.865 |
CYP2c19-sub | 0.105 |
CYP2c9-inh | 0.749 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.589 |
CYP2d6-sub | 0.854 |
CYP3a4-inh | 0.452 |
CYP3a4-sub | 0.235 |
CL | 13.752 |
T12 | 0.114 |
hERG | 0.078 |
Ames | 0.067 |
ROA | 0.038 |
SkinSen | 0.665 |
Carcinogencity | 0.744 |
EI | 0.815 |
Respiratory | 0.062 |
NR-Aromatase | 0.136 |
Antiviral | Yes |
Prediction | 0.676254 |