Chemoinformaics analysis of n-[2-(1h-Indol-3-yl)ethyl]-n-methyl-2-(methylamino)benzamide
Molecular Weight | 307.397 | nRot | 5 |
Heavy Atom Molecular Weight | 286.229 | nRig | 17 |
Exact Molecular Weight | 307.168 | nRing | 3 |
Solubility: LogS | -3.47 | nHRing | 1 |
Solubility: LogP | 3.19 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 15 |
No. of Oxygen atom | 1 | No. of Arom Bond | 16 |
nHA | 2 | APOL | 49.8347 |
nHD | 2 | BPOL | 24.7853 |
QED | 0.757 |
Synth | 2.04 |
Natural Product Likeliness | -0.935 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.655 |
Pgp-sub | 0.144 |
HIA | 0.006 |
CACO-2 | -4.809 |
MDCK | 0.0000139 |
BBB | 0.56 |
PPB | 0.938166 |
VDSS | 1.667 |
FU | 0.0391234 |
CYP1A2-inh | 0.875 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.941 |
CYP2c19-sub | 0.364 |
CYP2c9-inh | 0.702 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.599 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.897 |
CYP3a4-sub | 0.188 |
CL | 5.493 |
T12 | 0.764 |
hERG | 0.267 |
Ames | 0.054 |
ROA | 0.562 |
SkinSen | 0.331 |
Carcinogencity | 0.115 |
EI | 0.109 |
Respiratory | 0.905 |
NR-Aromatase | 0.746 |
Antiviral | Yes |
Prediction | 0.817366 |