Chemoinformaics analysis of Concanavalin A
Molecular Weight | 552.61 | nRot | 10 |
Heavy Atom Molecular Weight | 520.354 | nRig | 9 |
Exact Molecular Weight | 552.2 | nRing | 3 |
Solubility: LogS | -3.582 | nHRing | 2 |
Solubility: LogP | 3.193 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 1 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 6 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 75.6634 |
nHD | 3 | BPOL | 47.6586 |
QED | 0.833 |
Synth | 1.854 |
Natural Product Likeliness | -1.324 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.034 |
HIA | 0.005 |
CACO-2 | -5.317 |
MDCK | 0.0000217 |
BBB | 0.105 |
PPB | 0.950664 |
VDSS | 0.228 |
FU | 0.122711 |
CYP1A2-inh | 0.121 |
CYP1A2-sub | 0.522 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.363 |
CYP2c9-sub | 0.249 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.204 |
CL | 2.707 |
T12 | 0.59 |
hERG | 0.239 |
Ames | 0.004 |
ROA | 0.383 |
SkinSen | 0.033 |
Carcinogencity | 0.041 |
EI | 0.219 |
Respiratory | 0.047 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.511747 |