Chemoinformaics analysis of 8-Oxoerythrinine
Molecular Weight | 327.336 | nRot | 1 |
Heavy Atom Molecular Weight | 310.2 | nRig | 25 |
Exact Molecular Weight | 327.111 | nRing | 5 |
Solubility: LogS | -2.983 | nHRing | 3 |
Solubility: LogP | 0.944 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | 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 | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 46.5055 |
nHD | 1 | BPOL | 24.8405 |
QED | 0.851 |
Synth | 4.678 |
Natural Product Likeliness | 1.636 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0.521 |
HIA | 0.003 |
CACO-2 | -5.026 |
MDCK | 0.0000229 |
BBB | 0.956 |
PPB | 0.705967 |
VDSS | 1.309 |
FU | 0.262032 |
CYP1A2-inh | 0.129 |
CYP1A2-sub | 0.317 |
CYP2c19-inh | 0.355 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.513 |
CYP2c9-sub | 0.727 |
CYP2d6-inh | 0.298 |
CYP2d6-sub | 0.35 |
CYP3a4-inh | 0.852 |
CYP3a4-sub | 0.925 |
CL | 7.189 |
T12 | 0.444 |
hERG | 0.017 |
Ames | 0.773 |
ROA | 0.81 |
SkinSen | 0.918 |
Carcinogencity | 0.914 |
EI | 0.054 |
Respiratory | 0.822 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.738315 |