Chemoinformaics analysis of Apetaline A
Molecular Weight | 561.639 | nRot | 6 |
Heavy Atom Molecular Weight | 526.359 | nRig | 32 |
Exact Molecular Weight | 561.259 | nRing | 5 |
Solubility: LogS | -3.878 | nHRing | 3 |
Solubility: LogP | 2.478 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 83.7498 |
nHD | 4 | BPOL | 43.7402 |
QED | 0.279 |
Synth | 5.662 |
Natural Product Likeliness | 1.014 |
NR-PPAR-gamma | 0.71 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.994 |
Pgp-sub | 0.064 |
HIA | 0.532 |
CACO-2 | -4.973 |
MDCK | 0.00000929 |
BBB | 0.023 |
PPB | 0.920331 |
VDSS | 0.453 |
FU | 0.0402719 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.029 |
CYP2c19-inh | 0.293 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.722 |
CYP2c9-sub | 0.818 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.198 |
CYP3a4-inh | 0.896 |
CYP3a4-sub | 0.322 |
CL | 0.859 |
T12 | 0.399 |
hERG | 0.083 |
Ames | 0.222 |
ROA | 0.975 |
SkinSen | 0.027 |
Carcinogencity | 0.901 |
EI | 0.005 |
Respiratory | 0.034 |
NR-Aromatase | 0.518 |
Antiviral | Yes |
Prediction | 0.903636 |