Chemoinformaics analysis of 9H-PYRIDO[3,4-B]INDOLE
Molecular Weight | 168.199 | nRot | 0 |
Heavy Atom Molecular Weight | 160.135 | nRig | 15 |
Exact Molecular Weight | 168.069 | nRing | 3 |
Solubility: LogS | -2.591 | nHRing | 2 |
Solubility: LogP | 2.481 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 11 | 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 | 25.9043 |
nHD | 1 | BPOL | 9.73566 |
QED | 0.549 |
Synth | 1.888 |
Natural Product Likeliness | -0.131 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.008 |
HIA | 0.008 |
CACO-2 | -4.585 |
MDCK | 0.000027 |
BBB | 0.966 |
PPB | 0.87491 |
VDSS | 1.976 |
FU | 0.110385 |
CYP1A2-inh | 0.995 |
CYP1A2-sub | 0.662 |
CYP2c19-inh | 0.795 |
CYP2c19-sub | 0.323 |
CYP2c9-inh | 0.268 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.875 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.906 |
CYP3a4-sub | 0.338 |
CL | 8.574 |
T12 | 0.666 |
hERG | 0.051 |
Ames | 0.497 |
ROA | 0.963 |
SkinSen | 0.908 |
Carcinogencity | 0.116 |
EI | 0.991 |
Respiratory | 0.99 |
NR-Aromatase | 0.881 |
Antiviral | No |
Prediction | 0.624229 |