Chemoinformaics analysis of (+)-erythratidine
Molecular Weight | 331.412 | nRot | 3 |
Heavy Atom Molecular Weight | 306.212 | nRig | 20 |
Exact Molecular Weight | 331.178 | nRing | 4 |
Solubility: LogS | -2.143 | nHRing | 2 |
Solubility: LogP | 1.648 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | 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 | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 52.7078 |
nHD | 1 | BPOL | 31.9982 |
QED | 0.857 |
Synth | 4.421 |
Natural Product Likeliness | 2.156 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.581 |
Pgp-sub | 0.915 |
HIA | 0.013 |
CACO-2 | -4.588 |
MDCK | 0.0000139 |
BBB | 0.973 |
PPB | 0.540012 |
VDSS | 2.011 |
FU | 0.372147 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.66 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.96 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.415 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.844 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.93 |
CL | 10.219 |
T12 | 0.559 |
hERG | 0.03 |
Ames | 0.54 |
ROA | 0.49 |
SkinSen | 0.018 |
Carcinogencity | 0.529 |
EI | 0.008 |
Respiratory | 0.95 |
NR-Aromatase | 0.229 |
Antiviral | No |
Prediction | 0.587986 |