Chemoinformaics analysis of 9-Acetamido-3,4-Dihydropyrido-(3,4-B)-Indole
Molecular Weight | 227.267 | nRot | 1 |
Heavy Atom Molecular Weight | 214.163 | nRig | 16 |
Exact Molecular Weight | 227.106 | nRing | 3 |
Solubility: LogS | -3.419 | nHRing | 2 |
Solubility: LogP | 2.247 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 34.4803 |
nHD | 1 | BPOL | 16.1897 |
QED | 0.792 |
Synth | 3.086 |
Natural Product Likeliness | -0.087 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.982 |
HIA | 0.01 |
CACO-2 | -4.972 |
MDCK | 0.0000202 |
BBB | 0.947 |
PPB | 0.865884 |
VDSS | 1.487 |
FU | 0.19644 |
CYP1A2-inh | 0.941 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.133 |
CYP2c19-sub | 0.701 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.563 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.859 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.569 |
CL | 4.755 |
T12 | 0.877 |
hERG | 0.009 |
Ames | 0.944 |
ROA | 0.13 |
SkinSen | 0.14 |
Carcinogencity | 0.967 |
EI | 0.024 |
Respiratory | 0.862 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.743103 |