Chemoinformaics analysis of Eruberin C
Molecular Weight | 654.662 | nRot | 9 |
Heavy Atom Molecular Weight | 612.326 | nRig | 29 |
Exact Molecular Weight | 654.252 | nRing | 5 |
Solubility: LogS | -3.182 | nHRing | 3 |
Solubility: LogP | 0.686 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 15 | No. of Arom Bond | 12 |
nHA | 15 | APOL | 91.8053 |
nHD | 8 | BPOL | 54.2867 |
QED | 0.16 |
Synth | 5.063 |
Natural Product Likeliness | 1.417 |
NR-PPAR-gamma | 0.029 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.997 |
HIA | 0.483 |
CACO-2 | -6.241 |
MDCK | 0.000103749 |
BBB | 0.192 |
PPB | 0.752868 |
VDSS | 0.535 |
FU | 0.177097 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.08 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.778 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.294 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.205 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.075 |
CL | 1.289 |
T12 | 0.125 |
hERG | 0.309 |
Ames | 0.104 |
ROA | 0.115 |
SkinSen | 0.302 |
Carcinogencity | 0.132 |
EI | 0.006 |
Respiratory | 0.042 |
NR-Aromatase | 0.807 |
Antiviral | Yes |
Prediction | 0.942358 |