Chemoinformaics analysis of BETA-INDOLEACETIC-ACID
Molecular Weight | 303.318 | nRot | 7 |
Heavy Atom Molecular Weight | 286.182 | nRig | 13 |
Exact Molecular Weight | 303.122 | nRing | 2 |
Solubility: LogS | -1.755 | nHRing | 1 |
Solubility: LogP | -0.234 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 9 |
No. of Oxygen atom | 4 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 42.8935 |
nHD | 4 | BPOL | 20.2285 |
QED | 0.595 |
Synth | 2.457 |
Natural Product Likeliness | -0.248 |
NR-PPAR-gamma | 0.124 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.057 |
HIA | 0.25 |
CACO-2 | -5.577 |
MDCK | 0.0000216 |
BBB | 0.506 |
PPB | 0.456285 |
VDSS | 0.188 |
FU | 0.620745 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.06 |
CYP2c19-inh | 0.057 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.155 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.048 |
CL | 3.714 |
T12 | 0.779 |
hERG | 0.015 |
Ames | 0.01 |
ROA | 0.143 |
SkinSen | 0.158 |
Carcinogencity | 0.103 |
EI | 0.012 |
Respiratory | 0.019 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.832649 |