Chemoinformaics analysis of AVICULIN
Molecular Weight | 506.548 | nRot | 7 |
Heavy Atom Molecular Weight | 472.276 | nRig | 23 |
Exact Molecular Weight | 506.215 | nRing | 4 |
Solubility: LogS | -3.03 | nHRing | 1 |
Solubility: LogP | 0.409 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 74.111 |
nHD | 6 | BPOL | 41.053 |
QED | 0.318 |
Synth | 4.426 |
Natural Product Likeliness | 2.122 |
NR-PPAR-gamma | 0.071 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.68 |
HIA | 0.872 |
CACO-2 | -5.792 |
MDCK | 0.000031 |
BBB | 0.144 |
PPB | 0.958143 |
VDSS | 1.086 |
FU | 0.0470684 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.425 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.841 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.566 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.368 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.648 |
CL | 7.253 |
T12 | 0.319 |
hERG | 0.027 |
Ames | 0.437 |
ROA | 0.148 |
SkinSen | 0.031 |
Carcinogencity | 0.055 |
EI | 0.009 |
Respiratory | 0.163 |
NR-Aromatase | 0.878 |
Antiviral | Yes |
Prediction | 0.943064 |