Chemoinformaics analysis of (+)-erythratidinone
Molecular Weight | 329.396 | nRot | 3 |
Heavy Atom Molecular Weight | 306.212 | nRig | 21 |
Exact Molecular Weight | 329.163 | nRing | 4 |
Solubility: LogS | -2.516 | nHRing | 2 |
Solubility: LogP | 1.754 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | 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 | 23 | 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 | 51.3742 |
nHD | 0 | BPOL | 30.8598 |
QED | 0.85 |
Synth | 4.18 |
Natural Product Likeliness | 1.829 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.108 |
HIA | 0.004 |
CACO-2 | -4.788 |
MDCK | 0.0000244 |
BBB | 0.985 |
PPB | 0.533542 |
VDSS | 1.513 |
FU | 0.274294 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.651 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.962 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.509 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.761 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.938 |
CL | 10.332 |
T12 | 0.728 |
hERG | 0.038 |
Ames | 0.331 |
ROA | 0.13 |
SkinSen | 0.037 |
Carcinogencity | 0.859 |
EI | 0.009 |
Respiratory | 0.934 |
NR-Aromatase | 0.342 |
Antiviral | No |
Prediction | 0.579703 |