Chemoinformaics analysis of Eruberin B
Molecular Weight | 640.635 | nRot | 8 |
Heavy Atom Molecular Weight | 600.315 | nRig | 29 |
Exact Molecular Weight | 640.237 | nRing | 5 |
Solubility: LogS | -3.105 | nHRing | 3 |
Solubility: LogP | -0.096 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | 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 | 88.8017 |
nHD | 9 | BPOL | 50.5443 |
QED | 0.155 |
Synth | 5.006 |
Natural Product Likeliness | 1.396 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.996 |
HIA | 0.455 |
CACO-2 | -6.317 |
MDCK | 0.0000967 |
BBB | 0.237 |
PPB | 0.734947 |
VDSS | 0.511 |
FU | 0.198276 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.637 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.431 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.186 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.035 |
CL | 1.219 |
T12 | 0.166 |
hERG | 0.217 |
Ames | 0.088 |
ROA | 0.158 |
SkinSen | 0.187 |
Carcinogencity | 0.146 |
EI | 0.006 |
Respiratory | 0.013 |
NR-Aromatase | 0.663 |
Antiviral | Yes |
Prediction | 0.930944 |