Chemoinformaics analysis of CANADALINE
Molecular Weight | 369.417 | nRot | 5 |
Heavy Atom Molecular Weight | 346.233 | nRig | 22 |
Exact Molecular Weight | 369.158 | nRing | 4 |
Solubility: LogS | -2.993 | nHRing | 2 |
Solubility: LogP | 2.907 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 55.5162 |
nHD | 0 | BPOL | 32.5958 |
QED | 0.755 |
Synth | 3.174 |
Natural Product Likeliness | 1.079 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.29 |
HIA | 0.002 |
CACO-2 | -4.694 |
MDCK | 0.0000215 |
BBB | 0.986 |
PPB | 0.903328 |
VDSS | 2.035 |
FU | 0.0668543 |
CYP1A2-inh | 0.867 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.472 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.757 |
CYP2d6-inh | 0.95 |
CYP2d6-sub | 0.929 |
CYP3a4-inh | 0.892 |
CYP3a4-sub | 0.92 |
CL | 12.415 |
T12 | 0.335 |
hERG | 0.583 |
Ames | 0.59 |
ROA | 0.682 |
SkinSen | 0.343 |
Carcinogencity | 0.858 |
EI | 0.01 |
Respiratory | 0.931 |
NR-Aromatase | 0.089 |
Antiviral | No |
Prediction | 0.556698 |