Chemoinformaics analysis of Ayapin
Molecular Weight | 190.154 | nRot | 0 |
Heavy Atom Molecular Weight | 184.106 | nRig | 16 |
Exact Molecular Weight | 190.027 | nRing | 3 |
Solubility: LogS | -2.707 | nHRing | 2 |
Solubility: LogP | 1.476 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 23.9088 |
nHD | 0 | BPOL | 12.0952 |
QED | 0.591 |
Synth | 2.174 |
Natural Product Likeliness | 0.759 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.687 |
MDCK | 0.0000292 |
BBB | 0.111 |
PPB | 0.885897 |
VDSS | 0.833 |
FU | 0.142421 |
CYP1A2-inh | 0.994 |
CYP1A2-sub | 0.6 |
CYP2c19-inh | 0.846 |
CYP2c19-sub | 0.133 |
CYP2c9-inh | 0.168 |
CYP2c9-sub | 0.868 |
CYP2d6-inh | 0.936 |
CYP2d6-sub | 0.882 |
CYP3a4-inh | 0.754 |
CYP3a4-sub | 0.199 |
CL | 15.107 |
T12 | 0.549 |
hERG | 0.165 |
Ames | 0.122 |
ROA | 0.117 |
SkinSen | 0.193 |
Carcinogencity | 0.947 |
EI | 0.917 |
Respiratory | 0.159 |
NR-Aromatase | 0.032 |
Antiviral | No |
Prediction | 0.803553 |