Chemoinformaics analysis of Erythrabyssin II
Molecular Weight | 392.495 | nRot | 4 |
Heavy Atom Molecular Weight | 364.271 | nRig | 22 |
Exact Molecular Weight | 392.199 | nRing | 4 |
Solubility: LogS | -2.356 | nHRing | 2 |
Solubility: LogP | 6.933 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 63.6282 |
nHD | 2 | BPOL | 31.5618 |
QED | 0.653 |
Synth | 3.898 |
Natural Product Likeliness | 2.42 |
NR-PPAR-gamma | 0.936 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.984 |
Pgp-sub | 0.007 |
HIA | 0.008 |
CACO-2 | -4.833 |
MDCK | 0.0000177 |
BBB | 0.045 |
PPB | 0.956319 |
VDSS | 4.826 |
FU | 0.0557039 |
CYP1A2-inh | 0.351 |
CYP1A2-sub | 0.706 |
CYP2c19-inh | 0.955 |
CYP2c19-sub | 0.256 |
CYP2c9-inh | 0.876 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.82 |
CYP2d6-sub | 0.836 |
CYP3a4-inh | 0.371 |
CYP3a4-sub | 0.31 |
CL | 16.881 |
T12 | 0.077 |
hERG | 0.128 |
Ames | 0.223 |
ROA | 0.702 |
SkinSen | 0.933 |
Carcinogencity | 0.067 |
EI | 0.61 |
Respiratory | 0.592 |
NR-Aromatase | 0.869 |
Antiviral | Yes |
Prediction | 0.692787 |