Chemoinformaics analysis of Methyl 1-methoxy-1H-indole-3-carboxylate
Molecular Weight | 205.213 | nRot | 2 |
Heavy Atom Molecular Weight | 194.125 | nRig | 11 |
Exact Molecular Weight | 205.074 | nRing | 2 |
Solubility: LogS | -3.158 | nHRing | 1 |
Solubility: LogP | 2.348 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 29.2107 |
nHD | 0 | BPOL | 15.9453 |
QED | 0.697 |
Synth | 2.191 |
Natural Product Likeliness | 0.04 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.383 |
MDCK | 0.0000309 |
BBB | 0.928 |
PPB | 0.721001 |
VDSS | 0.896 |
FU | 0.177558 |
CYP1A2-inh | 0.99 |
CYP1A2-sub | 0.958 |
CYP2c19-inh | 0.946 |
CYP2c19-sub | 0.613 |
CYP2c9-inh | 0.63 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.243 |
CYP2d6-sub | 0.747 |
CYP3a4-inh | 0.248 |
CYP3a4-sub | 0.305 |
CL | 9.723 |
T12 | 0.509 |
hERG | 0.023 |
Ames | 0.223 |
ROA | 0.236 |
SkinSen | 0.062 |
Carcinogencity | 0.796 |
EI | 0.26 |
Respiratory | 0.478 |
NR-Aromatase | 0.027 |
Antiviral | No |
Prediction | 0.661646 |