Chemoinformaics analysis of CANANGINE
Molecular Weight | 204.232 | nRot | 0 |
Heavy Atom Molecular Weight | 196.168 | nRig | 19 |
Exact Molecular Weight | 204.069 | nRing | 4 |
Solubility: LogS | -3.599 | nHRing | 2 |
Solubility: LogP | 2.457 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 16 |
No. of Oxygen atom | 0 | No. of Arom Bond | 17 |
nHA | 2 | APOL | 30.9143 |
nHD | 0 | BPOL | 10.3057 |
QED | 0.439 |
Synth | 2.223 |
Natural Product Likeliness | 0.289 |
NR-PPAR-gamma | 0.935 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.034 |
HIA | 0.006 |
CACO-2 | -4.689 |
MDCK | 0.0000345 |
BBB | 0.942 |
PPB | 0.950202 |
VDSS | 1.521 |
FU | 0.031022 |
CYP1A2-inh | 0.938 |
CYP1A2-sub | 0.327 |
CYP2c19-inh | 0.616 |
CYP2c19-sub | 0.106 |
CYP2c9-inh | 0.142 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.07 |
CYP2d6-sub | 0.885 |
CYP3a4-inh | 0.329 |
CYP3a4-sub | 0.139 |
CL | 3.658 |
T12 | 0.168 |
hERG | 0.103 |
Ames | 0.917 |
ROA | 0.367 |
SkinSen | 0.681 |
Carcinogencity | 0.275 |
EI | 0.983 |
Respiratory | 0.964 |
NR-Aromatase | 0.79 |
Antiviral | Yes |
Prediction | 0.624443 |