Chemoinformaics analysis of Erythbigenin
Molecular Weight | 452.503 | nRot | 6 |
Heavy Atom Molecular Weight | 424.279 | nRig | 20 |
Exact Molecular Weight | 452.184 | nRing | 3 |
Solubility: LogS | -2.977 | nHRing | 1 |
Solubility: LogP | 6 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 67.7042 |
nHD | 4 | BPOL | 32.4298 |
QED | 0.295 |
Synth | 3.372 |
Natural Product Likeliness | 1.833 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.666 |
Pgp-sub | 0.988 |
HIA | 0.132 |
CACO-2 | -4.991 |
MDCK | 0.00000946 |
BBB | 0.001 |
PPB | 0.882254 |
VDSS | 0.879 |
FU | 0.137765 |
CYP1A2-inh | 0.549 |
CYP1A2-sub | 0.276 |
CYP2c19-inh | 0.782 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.838 |
CYP2c9-sub | 0.892 |
CYP2d6-inh | 0.596 |
CYP2d6-sub | 0.206 |
CYP3a4-inh | 0.207 |
CYP3a4-sub | 0.077 |
CL | 6.474 |
T12 | 0.682 |
hERG | 0.026 |
Ames | 0.017 |
ROA | 0.36 |
SkinSen | 0.932 |
Carcinogencity | 0.048 |
EI | 0.334 |
Respiratory | 0.341 |
NR-Aromatase | 0.837 |
Antiviral | Yes |
Prediction | 0.797172 |