Chemoinformaics analysis of Columbianetin
Molecular Weight | 246.262 | nRot | 1 |
Heavy Atom Molecular Weight | 232.15 | nRig | 16 |
Exact Molecular Weight | 246.089 | nRing | 3 |
Solubility: LogS | -2.805 | nHRing | 2 |
Solubility: LogP | 2.136 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 35.9231 |
nHD | 1 | BPOL | 18.3849 |
QED | 0.78 |
Synth | 3.236 |
Natural Product Likeliness | 2.265 |
NR-PPAR-gamma | 0.588 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.688 |
MDCK | 0.0000234 |
BBB | 0.047 |
PPB | 0.877752 |
VDSS | 0.803 |
FU | 0.122593 |
CYP1A2-inh | 0.844 |
CYP1A2-sub | 0.722 |
CYP2c19-inh | 0.322 |
CYP2c19-sub | 0.404 |
CYP2c9-inh | 0.362 |
CYP2c9-sub | 0.826 |
CYP2d6-inh | 0.507 |
CYP2d6-sub | 0.714 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.236 |
CL | 9.461 |
T12 | 0.736 |
hERG | 0.009 |
Ames | 0.267 |
ROA | 0.273 |
SkinSen | 0.118 |
Carcinogencity | 0.902 |
EI | 0.041 |
Respiratory | 0.105 |
NR-Aromatase | 0.709 |
Antiviral | Yes |
Prediction | 0.591024 |