Chemoinformaics analysis of Arnebin-3
Molecular Weight | 330.336 | nRot | 4 |
Heavy Atom Molecular Weight | 312.192 | nRig | 14 |
Exact Molecular Weight | 330.11 | nRing | 2 |
Solubility: LogS | -3.031 | nHRing | 0 |
Solubility: LogP | 4.424 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 46.8743 |
nHD | 2 | BPOL | 22.3977 |
QED | 0.297 |
Synth | 3.294 |
Natural Product Likeliness | 1.451 |
NR-PPAR-gamma | 0.294 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.483 |
HIA | 0.07 |
CACO-2 | -5.051 |
MDCK | 0.0000227 |
BBB | 0.009 |
PPB | 0.984734 |
VDSS | 0.529 |
FU | 0.0553321 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.56 |
CYP2c19-inh | 0.184 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.728 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.747 |
CYP2d6-sub | 0.407 |
CYP3a4-inh | 0.087 |
CYP3a4-sub | 0.143 |
CL | 2.309 |
T12 | 0.869 |
hERG | 0.004 |
Ames | 0.665 |
ROA | 0.67 |
SkinSen | 0.946 |
Carcinogencity | 0.337 |
EI | 0.932 |
Respiratory | 0.262 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.806893 |