Chemoinformaics analysis of COLUMBIANADIN
Molecular Weight | 328.364 | nRot | 3 |
Heavy Atom Molecular Weight | 308.204 | nRig | 18 |
Exact Molecular Weight | 328.131 | nRing | 3 |
Solubility: LogS | -3.909 | nHRing | 2 |
Solubility: LogP | 3.669 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 49.0759 |
nHD | 0 | BPOL | 27.0081 |
QED | 0.491 |
Synth | 3.546 |
Natural Product Likeliness | 2.345 |
NR-PPAR-gamma | 0.416 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.989 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.573 |
MDCK | 0.0000308 |
BBB | 0.022 |
PPB | 0.866463 |
VDSS | 1.021 |
FU | 0.0836458 |
CYP1A2-inh | 0.918 |
CYP1A2-sub | 0.888 |
CYP2c19-inh | 0.902 |
CYP2c19-sub | 0.141 |
CYP2c9-inh | 0.868 |
CYP2c9-sub | 0.635 |
CYP2d6-inh | 0.814 |
CYP2d6-sub | 0.67 |
CYP3a4-inh | 0.801 |
CYP3a4-sub | 0.386 |
CL | 11.485 |
T12 | 0.523 |
hERG | 0.023 |
Ames | 0.201 |
ROA | 0.054 |
SkinSen | 0.635 |
Carcinogencity | 0.88 |
EI | 0.038 |
Respiratory | 0.913 |
NR-Aromatase | 0.853 |
Antiviral | Yes |
Prediction | 0.774029 |