Chemoinformaics analysis of Eruberin A
Molecular Weight | 460.479 | nRot | 3 |
Heavy Atom Molecular Weight | 432.255 | nRig | 27 |
Exact Molecular Weight | 460.173 | nRing | 5 |
Solubility: LogS | -3.572 | nHRing | 3 |
Solubility: LogP | 2.48 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 65.9682 |
nHD | 4 | BPOL | 36.7698 |
QED | 0.542 |
Synth | 4.517 |
Natural Product Likeliness | 1.996 |
NR-PPAR-gamma | 0.661 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.03 |
Pgp-sub | 0.919 |
HIA | 0.009 |
CACO-2 | -5.716 |
MDCK | 0.0000223 |
BBB | 0.086 |
PPB | 0.960034 |
VDSS | 0.732 |
FU | 0.0731066 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.455 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.848 |
CYP2c9-inh | 0.173 |
CYP2c9-sub | 0.778 |
CYP2d6-inh | 0.082 |
CYP2d6-sub | 0.467 |
CYP3a4-inh | 0.12 |
CYP3a4-sub | 0.4 |
CL | 6.987 |
T12 | 0.22 |
hERG | 0.191 |
Ames | 0.184 |
ROA | 0.422 |
SkinSen | 0.901 |
Carcinogencity | 0.069 |
EI | 0.21 |
Respiratory | 0.83 |
NR-Aromatase | 0.886 |
Antiviral | Yes |
Prediction | 0.941389 |