Chemoinformaics analysis of (+)-epieudesmin
Molecular Weight | 386.444 | nRot | 6 |
Heavy Atom Molecular Weight | 360.236 | nRig | 21 |
Exact Molecular Weight | 386.173 | nRing | 4 |
Solubility: LogS | -4.448 | nHRing | 2 |
Solubility: LogP | 2.525 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 58.8886 |
nHD | 0 | BPOL | 36.4994 |
QED | 0.753 |
Synth | 3.488 |
Natural Product Likeliness | 0.653 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.016 |
HIA | 0.003 |
CACO-2 | -4.929 |
MDCK | 0.0000858 |
BBB | 0.11 |
PPB | 0.820677 |
VDSS | 1.217 |
FU | 0.0545738 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.289 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.153 |
CYP2c9-sub | 0.748 |
CYP2d6-inh | 0.144 |
CYP2d6-sub | 0.93 |
CYP3a4-inh | 0.75 |
CYP3a4-sub | 0.873 |
CL | 5.706 |
T12 | 0.19 |
hERG | 0.366 |
Ames | 0.187 |
ROA | 0.144 |
SkinSen | 0.455 |
Carcinogencity | 0.191 |
EI | 0.044 |
Respiratory | 0.064 |
NR-Aromatase | 0.613 |
Antiviral | No |
Prediction | 0.564422 |