Chemoinformaics analysis of (+ )-erythramine
Molecular Weight | 380.282 | nRot | 1 |
Heavy Atom Molecular Weight | 358.106 | nRig | 24 |
Exact Molecular Weight | 379.078 | nRing | 5 |
Solubility: LogS | -3.171 | nHRing | 3 |
Solubility: LogP | 2.97 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 3 | APOL | 51.2854 |
nHD | 1 | BPOL | 28.4186 |
QED | 0.746 |
Synth | 4.298 |
Natural Product Likeliness | 2.098 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.982 |
Pgp-sub | 0.06 |
HIA | 0.001 |
CACO-2 | -4.611 |
MDCK | 0.000022 |
BBB | 0.998 |
PPB | 0.780904 |
VDSS | 2.706 |
FU | 0.145584 |
CYP1A2-inh | 0.118 |
CYP1A2-sub | 0.746 |
CYP2c19-inh | 0.284 |
CYP2c19-sub | 0.952 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.281 |
CYP2d6-inh | 0.943 |
CYP2d6-sub | 0.78 |
CYP3a4-inh | 0.926 |
CYP3a4-sub | 0.92 |
CL | 17.194 |
T12 | 0.204 |
hERG | 0.043 |
Ames | 0.815 |
ROA | 0.351 |
SkinSen | 0.026 |
Carcinogencity | 0.952 |
EI | 0.011 |
Respiratory | 0.666 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.634897 |