Chemoinformaics analysis of indole-3-butyric-acid
Molecular Weight | 74.123 | nRot | 1 |
Heavy Atom Molecular Weight | 64.043 | nRig | 10 |
Exact Molecular Weight | 74.0732 | nRing | 0 |
Solubility: LogS | -3.026 | nHRing | 0 |
Solubility: LogP | 3.584 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 14.1499 |
nHD | 1 | BPOL | 10.0321 |
QED | 0.551 |
Synth | 3.217 |
Natural Product Likeliness | 1.579 |
NR-PPAR-gamma | 0.462 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.23 |
HIA | 0.007 |
CACO-2 | -4.458 |
MDCK | 0.0000267 |
BBB | 0.814 |
PPB | 0.917392 |
VDSS | 1.234 |
FU | 0.0749325 |
CYP1A2-inh | 0.635 |
CYP1A2-sub | 0.437 |
CYP2c19-inh | 0.218 |
CYP2c19-sub | 0.232 |
CYP2c9-inh | 0.126 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.238 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.113 |
CL | 12.812 |
T12 | 0.49 |
hERG | 0.016 |
Ames | 0.008 |
ROA | 0.013 |
SkinSen | 0.941 |
Carcinogencity | 0.634 |
EI | 0.985 |
Respiratory | 0.097 |
NR-Aromatase | 0.037 |
Antiviral | No |
Prediction | 0.944376 |