Chemoinformaics analysis of Chelidonine
Molecular Weight | 353.374 | nRot | 0 |
Heavy Atom Molecular Weight | 334.222 | nRig | 0 |
Exact Molecular Weight | 353.126 | nRing | 6 |
Solubility: LogS | -3.312 | nHRing | 3 |
Solubility: LogP | 3.743 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 51.1791 |
nHD | 1 | BPOL | 27.7149 |
QED | 0.408 |
Synth | 2.193 |
Natural Product Likeliness | 0.366 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -4.186 |
MDCK | 0.0000292 |
BBB | 0.294 |
PPB | 0.913098 |
VDSS | 1.457 |
FU | 0.0825491 |
CYP1A2-inh | 0.125 |
CYP1A2-sub | 0.757 |
CYP2c19-inh | 0.431 |
CYP2c19-sub | 0.828 |
CYP2c9-inh | 0.2 |
CYP2c9-sub | 0.281 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.177 |
CL | 10.98 |
T12 | 0.297 |
hERG | 0.064 |
Ames | 0.006 |
ROA | 0.012 |
SkinSen | 0.414 |
Carcinogencity | 0.123 |
EI | 0.929 |
Respiratory | 0.025 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.715446 |