Chemoinformaics analysis of EPOXYISOACORAGERMACRONE
Molecular Weight | 236.355 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 13 |
Exact Molecular Weight | 236.178 | nRing | 2 |
Solubility: LogS | -3.22 | nHRing | 1 |
Solubility: LogP | 2.808 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 42.657 |
nHD | 0 | BPOL | 26.681 |
QED | 0.652 |
Synth | 4.38 |
Natural Product Likeliness | 3.099 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.562 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.605 |
MDCK | 0.0000216 |
BBB | 0.21 |
PPB | 0.930263 |
VDSS | 1.608 |
FU | 0.0341604 |
CYP1A2-inh | 0.075 |
CYP1A2-sub | 0.467 |
CYP2c19-inh | 0.191 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.223 |
CYP2c9-sub | 0.239 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.69 |
CYP3a4-inh | 0.138 |
CYP3a4-sub | 0.724 |
CL | 14.629 |
T12 | 0.447 |
hERG | 0.025 |
Ames | 0.036 |
ROA | 0.036 |
SkinSen | 0.847 |
Carcinogencity | 0.408 |
EI | 0.623 |
Respiratory | 0.907 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.872496 |