Chemoinformaics analysis of (+)-Erysotramidine
Molecular Weight | 327.38 | nRot | 3 |
Heavy Atom Molecular Weight | 306.212 | nRig | 21 |
Exact Molecular Weight | 327.147 | nRing | 4 |
Solubility: LogS | -3.452 | nHRing | 2 |
Solubility: LogP | 2.02 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | 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 | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 50.0407 |
nHD | 0 | BPOL | 28.8533 |
QED | 0.856 |
Synth | 4.018 |
Natural Product Likeliness | 1.23 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.991 |
Pgp-sub | 0.014 |
HIA | 0.006 |
CACO-2 | -4.954 |
MDCK | 0.0000246 |
BBB | 0.951 |
PPB | 0.907383 |
VDSS | 0.903 |
FU | 0.129882 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.569 |
CYP2c19-inh | 0.393 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.364 |
CYP2c9-sub | 0.711 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.848 |
CYP3a4-inh | 0.443 |
CYP3a4-sub | 0.935 |
CL | 9.01 |
T12 | 0.722 |
hERG | 0.012 |
Ames | 0.169 |
ROA | 0.304 |
SkinSen | 0.755 |
Carcinogencity | 0.818 |
EI | 0.056 |
Respiratory | 0.344 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.685183 |