Chemoinformaics analysis of Erythramine
Molecular Weight | 299.37 | nRot | 1 |
Heavy Atom Molecular Weight | 278.202 | nRig | 24 |
Exact Molecular Weight | 299.152 | nRing | 5 |
Solubility: LogS | -3.26 | nHRing | 3 |
Solubility: LogP | 3.18 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | 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 | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 47.5687 |
nHD | 0 | BPOL | 27.9853 |
QED | 0.746 |
Synth | 4.298 |
Natural Product Likeliness | 2.098 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.743 |
HIA | 0.001 |
CACO-2 | -4.686 |
MDCK | 0.0000247 |
BBB | 0.997 |
PPB | 0.669497 |
VDSS | 2.735 |
FU | 0.216669 |
CYP1A2-inh | 0.209 |
CYP1A2-sub | 0.721 |
CYP2c19-inh | 0.338 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.126 |
CYP2c9-sub | 0.28 |
CYP2d6-inh | 0.946 |
CYP2d6-sub | 0.633 |
CYP3a4-inh | 0.94 |
CYP3a4-sub | 0.916 |
CL | 16.857 |
T12 | 0.182 |
hERG | 0.035 |
Ames | 0.901 |
ROA | 0.427 |
SkinSen | 0.067 |
Carcinogencity | 0.945 |
EI | 0.014 |
Respiratory | 0.906 |
NR-Aromatase | 0.223 |
Antiviral | Yes |
Prediction | 0.681083 |