Chemoinformaics analysis of Canellal
Molecular Weight | 248.322 | nRot | 2 |
Heavy Atom Molecular Weight | 228.162 | nRig | 14 |
Exact Molecular Weight | 248.141 | nRing | 2 |
Solubility: LogS | -3.237 | nHRing | 0 |
Solubility: LogP | 1.446 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 40.7919 |
nHD | 1 | BPOL | 21.8001 |
QED | 0.601 |
Synth | 4.824 |
Natural Product Likeliness | 3.573 |
NR-PPAR-gamma | 0.155 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.066 |
CACO-2 | -4.549 |
MDCK | 0.0000236 |
BBB | 0.989 |
PPB | 0.632185 |
VDSS | 2.209 |
FU | 0.209991 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.705 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.606 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.094 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.451 |
CYP3a4-sub | 0.859 |
CL | 4.711 |
T12 | 0.092 |
hERG | 0.027 |
Ames | 0.406 |
ROA | 0.375 |
SkinSen | 0.404 |
Carcinogencity | 0.893 |
EI | 0.495 |
Respiratory | 0.977 |
NR-Aromatase | 0.861 |
Antiviral | Yes |
Prediction | 0.824973 |