Chemoinformaics analysis of Apetaline B
Molecular Weight | 573.694 | nRot | 5 |
Heavy Atom Molecular Weight | 534.382 | nRig | 36 |
Exact Molecular Weight | 573.295 | nRing | 6 |
Solubility: LogS | -3.689 | nHRing | 4 |
Solubility: LogP | 2.661 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 88.9549 |
nHD | 2 | BPOL | 50.6031 |
QED | 0.586 |
Synth | 5.955 |
Natural Product Likeliness | 1.236 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.987 |
Pgp-sub | 0.037 |
HIA | 0.719 |
CACO-2 | -5.166 |
MDCK | 0.000018 |
BBB | 0.111 |
PPB | 0.870505 |
VDSS | 0.558 |
FU | 0.106097 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.333 |
CYP2c19-sub | 0.801 |
CYP2c9-inh | 0.532 |
CYP2c9-sub | 0.636 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.382 |
CYP3a4-inh | 0.887 |
CYP3a4-sub | 0.797 |
CL | 3.352 |
T12 | 0.591 |
hERG | 0.076 |
Ames | 0.061 |
ROA | 0.955 |
SkinSen | 0.029 |
Carcinogencity | 0.548 |
EI | 0.004 |
Respiratory | 0.056 |
NR-Aromatase | 0.055 |
Antiviral | Yes |
Prediction | 0.89122 |