Chemoinformaics analysis of dioxindole-3-acetic acid
Molecular Weight | 293.395 | nRot | 4 |
Heavy Atom Molecular Weight | 274.243 | nRig | 12 |
Exact Molecular Weight | 293.108 | nRing | 2 |
Solubility: LogS | -4.874 | nHRing | 1 |
Solubility: LogP | 2.816 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 45.8871 |
nHD | 1 | BPOL | 40.2789 |
QED | 0.683 |
Synth | 3.332 |
Natural Product Likeliness | 0.303 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.021 |
CACO-2 | -5.003 |
MDCK | 0.0000203 |
BBB | 0.943 |
PPB | 0.979203 |
VDSS | 0.905 |
FU | 0.0308786 |
CYP1A2-inh | 0.19 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.149 |
CYP2c19-sub | 0.918 |
CYP2c9-inh | 0.077 |
CYP2c9-sub | 0.151 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.523 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.92 |
CL | 2.757 |
T12 | 0.716 |
hERG | 0.016 |
Ames | 0.196 |
ROA | 0.084 |
SkinSen | 0.156 |
Carcinogencity | 0.765 |
EI | 0.016 |
Respiratory | 0.547 |
NR-Aromatase | 0.027 |
Antiviral | Yes |
Prediction | 0.788876 |