Chemoinformaics analysis of 1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)ethanone
Molecular Weight | 240.262 | nRot | 2 |
Heavy Atom Molecular Weight | 228.166 | nRig | 16 |
Exact Molecular Weight | 240.09 | nRing | 3 |
Solubility: LogS | -3.125 | nHRing | 2 |
Solubility: LogP | 2.362 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 35.1855 |
nHD | 1 | BPOL | 16.3525 |
QED | 0.701 |
Synth | 2.308 |
Natural Product Likeliness | 0.277 |
NR-PPAR-gamma | 0.671 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.883 |
MDCK | 0.0000138 |
BBB | 0.884 |
PPB | 0.855853 |
VDSS | 1.048 |
FU | 0.113789 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.812 |
CYP2c19-sub | 0.387 |
CYP2c9-inh | 0.694 |
CYP2c9-sub | 0.908 |
CYP2d6-inh | 0.733 |
CYP2d6-sub | 0.752 |
CYP3a4-inh | 0.668 |
CYP3a4-sub | 0.382 |
CL | 5.711 |
T12 | 0.553 |
hERG | 0.033 |
Ames | 0.42 |
ROA | 0.983 |
SkinSen | 0.775 |
Carcinogencity | 0.675 |
EI | 0.962 |
Respiratory | 0.982 |
NR-Aromatase | 0.21 |
Antiviral | Yes |
Prediction | 0.648865 |