Chemoinformaics analysis of indole-3-acetic-acid
Molecular Weight | 179.175 | nRot | 3 |
Heavy Atom Molecular Weight | 170.103 | nRig | 13 |
Exact Molecular Weight | 179.058 | nRing | 1 |
Solubility: LogS | -3.164 | nHRing | 0 |
Solubility: LogP | 2.067 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 24.5371 |
nHD | 2 | BPOL | 11.3349 |
QED | 0.656 |
Synth | 3.62 |
Natural Product Likeliness | 1.56 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.034 |
HIA | 0.013 |
CACO-2 | -4.723 |
MDCK | 0.0000182 |
BBB | 0.341 |
PPB | 0.796757 |
VDSS | 1.325 |
FU | 0.188861 |
CYP1A2-inh | 0.35 |
CYP1A2-sub | 0.919 |
CYP2c19-inh | 0.115 |
CYP2c19-sub | 0.714 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.601 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.631 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.307 |
CL | 10.349 |
T12 | 0.363 |
hERG | 0.023 |
Ames | 0.592 |
ROA | 0.112 |
SkinSen | 0.063 |
Carcinogencity | 0.862 |
EI | 0.036 |
Respiratory | 0.299 |
NR-Aromatase | 0.791 |
Antiviral | No |
Prediction | 0.876886 |