Chemoinformaics analysis of 9H-Pyrido[3,4-b]indole-1-carboxylic acid
Molecular Weight | 212.208 | nRot | 1 |
Heavy Atom Molecular Weight | 204.144 | nRig | 16 |
Exact Molecular Weight | 212.059 | nRing | 3 |
Solubility: LogS | -3.04 | nHRing | 2 |
Solubility: LogP | 1.636 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 2 | APOL | 29.1783 |
nHD | 2 | BPOL | 10.6037 |
QED | 0.651 |
Synth | 2.1 |
Natural Product Likeliness | 0.261 |
NR-PPAR-gamma | 0.566 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.054 |
CACO-2 | -4.99 |
MDCK | 0.00000913 |
BBB | 0.476 |
PPB | 0.79351 |
VDSS | 0.539 |
FU | 0.148976 |
CYP1A2-inh | 0.426 |
CYP1A2-sub | 0.145 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.132 |
CYP2c9-sub | 0.253 |
CYP2d6-inh | 0.154 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.07 |
CL | 1.249 |
T12 | 0.688 |
hERG | 0.041 |
Ames | 0.027 |
ROA | 0.975 |
SkinSen | 0.515 |
Carcinogencity | 0.096 |
EI | 0.979 |
Respiratory | 0.987 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.635828 |