Chemoinformaics analysis of (+)-11-hydroxy- epi-erythratidine
Molecular Weight | 347.411 | nRot | 3 |
Heavy Atom Molecular Weight | 322.211 | nRig | 20 |
Exact Molecular Weight | 347.173 | nRing | 4 |
Solubility: LogS | -2.193 | nHRing | 2 |
Solubility: LogP | 0.523 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 53.5098 |
nHD | 2 | BPOL | 31.9982 |
QED | 0.805 |
Synth | 4.817 |
Natural Product Likeliness | 2.332 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.261 |
Pgp-sub | 0.995 |
HIA | 0.023 |
CACO-2 | -4.762 |
MDCK | 0.00000998 |
BBB | 0.897 |
PPB | 0.451041 |
VDSS | 2.282 |
FU | 0.450801 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.338 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.397 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.515 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.932 |
CL | 7.124 |
T12 | 0.88 |
hERG | 0.047 |
Ames | 0.707 |
ROA | 0.797 |
SkinSen | 0.035 |
Carcinogencity | 0.798 |
EI | 0.009 |
Respiratory | 0.956 |
NR-Aromatase | 0.087 |
Antiviral | No |
Prediction | 0.587955 |