Chemoinformaics analysis of Erythynone
Molecular Weight | 424.449 | nRot | 3 |
Heavy Atom Molecular Weight | 400.257 | nRig | 27 |
Exact Molecular Weight | 424.152 | nRing | 5 |
Solubility: LogS | -4.296 | nHRing | 3 |
Solubility: LogP | 4.443 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 61.697 |
nHD | 0 | BPOL | 35.361 |
QED | 0.737 |
Synth | 3.761 |
Natural Product Likeliness | 2.211 |
NR-PPAR-gamma | 0.33 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.929 |
MDCK | 0.0000249 |
BBB | 0.035 |
PPB | 0.959852 |
VDSS | 0.608 |
FU | 0.0610538 |
CYP1A2-inh | 0.09 |
CYP1A2-sub | 0.822 |
CYP2c19-inh | 0.6 |
CYP2c19-sub | 0.891 |
CYP2c9-inh | 0.76 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.856 |
CYP2d6-sub | 0.822 |
CYP3a4-inh | 0.938 |
CYP3a4-sub | 0.877 |
CL | 3.668 |
T12 | 0.098 |
hERG | 0.044 |
Ames | 0.074 |
ROA | 0.876 |
SkinSen | 0.2 |
Carcinogencity | 0.265 |
EI | 0.019 |
Respiratory | 0.784 |
NR-Aromatase | 0.796 |
Antiviral | Yes |
Prediction | 0.787059 |