Chemoinformaics analysis of Epizizanal
Molecular Weight | 218.34 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 15 |
Exact Molecular Weight | 218.167 | nRing | 3 |
Solubility: LogS | -4.83 | nHRing | 0 |
Solubility: LogP | 3.284 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.485 |
Synth | 5.647 |
Natural Product Likeliness | 3.284 |
NR-PPAR-gamma | 0.869 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.672 |
MDCK | 0.0000184 |
BBB | 0.314 |
PPB | 0.548946 |
VDSS | 2.605 |
FU | 0.373133 |
CYP1A2-inh | 0.096 |
CYP1A2-sub | 0.455 |
CYP2c19-inh | 0.082 |
CYP2c19-sub | 0.812 |
CYP2c9-inh | 0.069 |
CYP2c9-sub | 0.345 |
CYP2d6-inh | 0.126 |
CYP2d6-sub | 0.827 |
CYP3a4-inh | 0.65 |
CYP3a4-sub | 0.286 |
CL | 11.087 |
T12 | 0.071 |
hERG | 0.009 |
Ames | 0.01 |
ROA | 0.036 |
SkinSen | 0.626 |
Carcinogencity | 0.162 |
EI | 0.923 |
Respiratory | 0.927 |
NR-Aromatase | 0.6 |
Antiviral | Yes |
Prediction | 0.862829 |