Chemoinformaics analysis of 1-ETHYL-9H-PYRIDO[3,4-B]INDOLE
Molecular Weight | 196.253 | nRot | 1 |
Heavy Atom Molecular Weight | 184.157 | nRig | 1 |
Exact Molecular Weight | 196.1 | nRing | 3 |
Solubility: LogS | -7.042 | nHRing | 2 |
Solubility: LogP | 8.871 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 0 | No. of Arom Bond | 15 |
nHA | 1 | APOL | 31.9115 |
nHD | 1 | BPOL | 13.7485 |
QED | 0.196 |
Synth | 1.755 |
Natural Product Likeliness | 0.209 |
NR-PPAR-gamma | 0.114 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.964 |
MDCK | 0.0000112 |
BBB | 0.109 |
PPB | 0.971663 |
VDSS | 3.112 |
FU | 0.0131053 |
CYP1A2-inh | 0.173 |
CYP1A2-sub | 0.183 |
CYP2c19-inh | 0.299 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.103 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.268 |
CYP2d6-sub | 0.041 |
CYP3a4-inh | 0.29 |
CYP3a4-sub | 0.04 |
CL | 4.655 |
T12 | 0.143 |
hERG | 0.366 |
Ames | 0.006 |
ROA | 0.018 |
SkinSen | 0.964 |
Carcinogencity | 0.042 |
EI | 0.949 |
Respiratory | 0.893 |
NR-Aromatase | 0.049 |
Antiviral | Yes |
Prediction | 0.720716 |