Chemoinformaics analysis of INDICAINE
Molecular Weight | 161.204 | nRot | 1 |
Heavy Atom Molecular Weight | 150.116 | nRig | 11 |
Exact Molecular Weight | 161.084 | nRing | 2 |
Solubility: LogS | -2.278 | nHRing | 1 |
Solubility: LogP | 1.604 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 25.9367 |
nHD | 0 | BPOL | 13.0433 |
QED | 0.589 |
Synth | 3.425 |
Natural Product Likeliness | 1.348 |
NR-PPAR-gamma | 0.326 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.519 |
MDCK | 0.0000173 |
BBB | 0.963 |
PPB | 0.641387 |
VDSS | 1.599 |
FU | 0.262504 |
CYP1A2-inh | 0.866 |
CYP1A2-sub | 0.869 |
CYP2c19-inh | 0.187 |
CYP2c19-sub | 0.776 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.805 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.773 |
CYP3a4-inh | 0.321 |
CYP3a4-sub | 0.423 |
CL | 5.554 |
T12 | 0.548 |
hERG | 0.055 |
Ames | 0.064 |
ROA | 0.869 |
SkinSen | 0.798 |
Carcinogencity | 0.466 |
EI | 0.29 |
Respiratory | 0.824 |
NR-Aromatase | 0.772 |
Antiviral | No |
Prediction | 0.865192 |