Chemoinformaics analysis of ARCTIGENIN
Molecular Weight | 372.417 | nRot | 7 |
Heavy Atom Molecular Weight | 348.225 | nRig | 18 |
Exact Molecular Weight | 372.157 | nRing | 3 |
Solubility: LogS | -4.575 | nHRing | 1 |
Solubility: LogP | 2.941 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
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 | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 55.885 |
nHD | 1 | BPOL | 31.889 |
QED | 0.753 |
Synth | 3.048 |
Natural Product Likeliness | 1.306 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.897 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.753 |
MDCK | 0.0000216 |
BBB | 0.082 |
PPB | 0.950831 |
VDSS | 0.731 |
FU | 0.0476325 |
CYP1A2-inh | 0.644 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.862 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.829 |
CYP2c9-sub | 0.804 |
CYP2d6-inh | 0.476 |
CYP2d6-sub | 0.933 |
CYP3a4-inh | 0.934 |
CYP3a4-sub | 0.874 |
CL | 13.272 |
T12 | 0.828 |
hERG | 0.24 |
Ames | 0.072 |
ROA | 0.029 |
SkinSen | 0.842 |
Carcinogencity | 0.272 |
EI | 0.176 |
Respiratory | 0.296 |
NR-Aromatase | 0.684 |
Antiviral | No |
Prediction | 0.697146 |