Chemoinformaics analysis of Canavalmine
Molecular Weight | 216.373 | nRot | 12 |
Heavy Atom Molecular Weight | 188.149 | nRig | 0 |
Exact Molecular Weight | 216.231 | nRing | 0 |
Solubility: LogS | 0.633 | nHRing | 0 |
Solubility: LogP | -0.753 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 4 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 41.4402 |
nHD | 4 | BPOL | 28.0898 |
QED | 0.347 |
Synth | 2.143 |
Natural Product Likeliness | 0.077 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.499 |
Pgp-sub | 0.998 |
HIA | 0.349 |
CACO-2 | -6.233 |
MDCK | 0.00000268 |
BBB | 0.087 |
PPB | 0.341438 |
VDSS | 0.69 |
FU | 0.889201 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.231 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.022 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.28 |
CL | 6.355 |
T12 | 0.209 |
hERG | 0.066 |
Ames | 0.048 |
ROA | 0.287 |
SkinSen | 0.958 |
Carcinogencity | 0.008 |
EI | 0.06 |
Respiratory | 0.647 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.671326 |