Chemoinformaics analysis of 8-Oxoerythraline
Molecular Weight | 311.337 | nRot | 1 |
Heavy Atom Molecular Weight | 294.201 | nRig | 25 |
Exact Molecular Weight | 311.116 | nRing | 5 |
Solubility: LogS | -3.8 | nHRing | 3 |
Solubility: LogP | 2.368 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 45.7035 |
nHD | 0 | BPOL | 24.8405 |
QED | 0.798 |
Synth | 4.203 |
Natural Product Likeliness | 1.396 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.29 |
Pgp-sub | 0.007 |
HIA | 0.002 |
CACO-2 | -5.045 |
MDCK | 0.0000306 |
BBB | 0.948 |
PPB | 0.903078 |
VDSS | 1.298 |
FU | 0.116403 |
CYP1A2-inh | 0.49 |
CYP1A2-sub | 0.588 |
CYP2c19-inh | 0.819 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.602 |
CYP2c9-sub | 0.74 |
CYP2d6-inh | 0.855 |
CYP2d6-sub | 0.652 |
CYP3a4-inh | 0.919 |
CYP3a4-sub | 0.929 |
CL | 14.36 |
T12 | 0.524 |
hERG | 0.011 |
Ames | 0.543 |
ROA | 0.145 |
SkinSen | 0.922 |
Carcinogencity | 0.92 |
EI | 0.087 |
Respiratory | 0.585 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.743398 |