Chemoinformaics analysis of BETA-ERYTHROIDINE
Molecular Weight | 273.332 | nRot | 1 |
Heavy Atom Molecular Weight | 254.18 | nRig | 21 |
Exact Molecular Weight | 273.137 | nRing | 4 |
Solubility: LogS | -2.173 | nHRing | 3 |
Solubility: LogP | 1.012 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 42.8951 |
nHD | 0 | BPOL | 25.1109 |
QED | 0.537 |
Synth | 5.233 |
Natural Product Likeliness | 3.459 |
NR-PPAR-gamma | 0.031 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0.006 |
HIA | 0.05 |
CACO-2 | -4.736 |
MDCK | 0.0000358 |
BBB | 0.953 |
PPB | 0.541596 |
VDSS | 1.773 |
FU | 0.507918 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.872 |
CYP2c9-inh | 0.16 |
CYP2c9-sub | 0.215 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.25 |
CYP3a4-inh | 0.312 |
CYP3a4-sub | 0.933 |
CL | 15.348 |
T12 | 0.575 |
hERG | 0.021 |
Ames | 0.798 |
ROA | 0.135 |
SkinSen | 0.436 |
Carcinogencity | 0.761 |
EI | 0.016 |
Respiratory | 0.679 |
NR-Aromatase | 0.098 |
Antiviral | Yes |
Prediction | 0.801854 |