Chemoinformaics analysis of AVENALUMIC-ACID
Molecular Weight | 190.198 | nRot | 3 |
Heavy Atom Molecular Weight | 180.118 | nRig | 9 |
Exact Molecular Weight | 190.063 | nRing | 1 |
Solubility: LogS | -1.89 | nHRing | 0 |
Solubility: LogP | 2.47 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 27.4439 |
nHD | 2 | BPOL | 10.9001 |
QED | 0.566 |
Synth | 2.202 |
Natural Product Likeliness | 1.189 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.014 |
HIA | 0.008 |
CACO-2 | -4.787 |
MDCK | 0.0000149 |
BBB | 0.323 |
PPB | 0.929742 |
VDSS | 0.319 |
FU | 0.0504582 |
CYP1A2-inh | 0.077 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.317 |
CYP2c9-sub | 0.657 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.236 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.079 |
CL | 3.652 |
T12 | 0.917 |
hERG | 0.074 |
Ames | 0.611 |
ROA | 0.938 |
SkinSen | 0.964 |
Carcinogencity | 0.43 |
EI | 0.967 |
Respiratory | 0.955 |
NR-Aromatase | 0.051 |
Antiviral | No |
Prediction | 0.677931 |