Chemoinformaics analysis of Erythraline
Molecular Weight | 297.354 | nRot | 1 |
Heavy Atom Molecular Weight | 278.202 | nRig | 24 |
Exact Molecular Weight | 297.137 | nRing | 5 |
Solubility: LogS | -3.492 | nHRing | 3 |
Solubility: LogP | 2.804 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | 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 | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 46.2351 |
nHD | 0 | BPOL | 25.9789 |
QED | 0.796 |
Synth | 4.573 |
Natural Product Likeliness | 2.664 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.385 |
Pgp-sub | 0.597 |
HIA | 0.002 |
CACO-2 | -4.883 |
MDCK | 0.0000296 |
BBB | 0.997 |
PPB | 0.801941 |
VDSS | 2.671 |
FU | 0.128713 |
CYP1A2-inh | 0.342 |
CYP1A2-sub | 0.568 |
CYP2c19-inh | 0.359 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.5 |
CYP2c9-sub | 0.601 |
CYP2d6-inh | 0.931 |
CYP2d6-sub | 0.42 |
CYP3a4-inh | 0.949 |
CYP3a4-sub | 0.934 |
CL | 17.464 |
T12 | 0.452 |
hERG | 0.436 |
Ames | 0.914 |
ROA | 0.224 |
SkinSen | 0.841 |
Carcinogencity | 0.883 |
EI | 0.01 |
Respiratory | 0.877 |
NR-Aromatase | 0.315 |
Antiviral | Yes |
Prediction | 0.730737 |