Chemoinformaics analysis of INDOLE-3-CARBOXYLIC-ACID
Molecular Weight | 161.16 | nRot | 1 |
Heavy Atom Molecular Weight | 154.104 | nRig | 11 |
Exact Molecular Weight | 161.048 | nRing | 2 |
Solubility: LogS | -2.725 | nHRing | 1 |
Solubility: LogP | 2.127 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | 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 | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 1 | APOL | 22.4016 |
nHD | 2 | BPOL | 8.46045 |
QED | 0.67 |
Synth | 1.705 |
Natural Product Likeliness | -0.102 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.017 |
CACO-2 | -4.659 |
MDCK | 0.00000576 |
BBB | 0.548 |
PPB | 0.68192 |
VDSS | 0.323 |
FU | 0.26139 |
CYP1A2-inh | 0.264 |
CYP1A2-sub | 0.119 |
CYP2c19-inh | 0.094 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.394 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.163 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.076 |
CL | 3.567 |
T12 | 0.904 |
hERG | 0.065 |
Ames | 0.008 |
ROA | 0.911 |
SkinSen | 0.257 |
Carcinogencity | 0.086 |
EI | 0.987 |
Respiratory | 0.746 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.75576 |