Chemoinformaics analysis of 4,8-dimethoxy-9H-pyrido[3,4-b]indole
Molecular Weight | 228.251 | nRot | 2 |
Heavy Atom Molecular Weight | 216.155 | nRig | 15 |
Exact Molecular Weight | 228.09 | nRing | 3 |
Solubility: LogS | -2.725 | nHRing | 2 |
Solubility: LogP | 2.367 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | 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 | 13 | 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 | 33.5155 |
nHD | 1 | BPOL | 17.2205 |
QED | 0.733 |
Synth | 2.271 |
Natural Product Likeliness | 0.252 |
NR-PPAR-gamma | 0.438 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.622 |
HIA | 0.009 |
CACO-2 | -4.901 |
MDCK | 0.000016 |
BBB | 0.788 |
PPB | 0.8224 |
VDSS | 1.341 |
FU | 0.1372 |
CYP1A2-inh | 0.995 |
CYP1A2-sub | 0.969 |
CYP2c19-inh | 0.891 |
CYP2c19-sub | 0.689 |
CYP2c9-inh | 0.741 |
CYP2c9-sub | 0.931 |
CYP2d6-inh | 0.86 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.93 |
CYP3a4-sub | 0.772 |
CL | 8.518 |
T12 | 0.78 |
hERG | 0.1 |
Ames | 0.213 |
ROA | 0.972 |
SkinSen | 0.822 |
Carcinogencity | 0.414 |
EI | 0.936 |
Respiratory | 0.986 |
NR-Aromatase | 0.849 |
Antiviral | Yes |
Prediction | 0.695654 |