Chemoinformaics analysis of epinine
Molecular Weight | 167.208 | nRot | 3 |
Heavy Atom Molecular Weight | 154.104 | nRig | 6 |
Exact Molecular Weight | 167.095 | nRing | 1 |
Solubility: LogS | -1.42 | nHRing | 0 |
Solubility: LogP | 0.156 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 26.4023 |
nHD | 3 | BPOL | 13.6117 |
QED | 0.585 |
Synth | 1.975 |
Natural Product Likeliness | 0.99 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.024 |
CACO-2 | -4.706 |
MDCK | 0.00000787 |
BBB | 0.142 |
PPB | 0.264514 |
VDSS | 1.9 |
FU | 0.723595 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.578 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.11 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.696 |
CYP2d6-inh | 0.119 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.154 |
CL | 14.876 |
T12 | 0.89 |
hERG | 0.046 |
Ames | 0.568 |
ROA | 0.411 |
SkinSen | 0.947 |
Carcinogencity | 0.053 |
EI | 0.062 |
Respiratory | 0.626 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.893963 |