Chemoinformaics analysis of cycloartocarpin A
Molecular Weight | 434.488 | nRot | 4 |
Heavy Atom Molecular Weight | 408.28 | nRig | 24 |
Exact Molecular Weight | 434.173 | nRing | 4 |
Solubility: LogS | -3.152 | nHRing | 2 |
Solubility: LogP | 6.145 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 65.5686 |
nHD | 2 | BPOL | 32.1594 |
QED | 0.493 |
Synth | 3.845 |
Natural Product Likeliness | 2.018 |
NR-PPAR-gamma | 0.92 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.991 |
Pgp-sub | 0.041 |
HIA | 0.024 |
CACO-2 | -4.883 |
MDCK | 0.0000132 |
BBB | 0.006 |
PPB | 0.942818 |
VDSS | 0.687 |
FU | 0.0916393 |
CYP1A2-inh | 0.35 |
CYP1A2-sub | 0.925 |
CYP2c19-inh | 0.941 |
CYP2c19-sub | 0.338 |
CYP2c9-inh | 0.921 |
CYP2c9-sub | 0.964 |
CYP2d6-inh | 0.654 |
CYP2d6-sub | 0.764 |
CYP3a4-inh | 0.294 |
CYP3a4-sub | 0.221 |
CL | 1.047 |
T12 | 0.076 |
hERG | 0.024 |
Ames | 0.83 |
ROA | 0.384 |
SkinSen | 0.463 |
Carcinogencity | 0.078 |
EI | 0.614 |
Respiratory | 0.78 |
NR-Aromatase | 0.968 |
Antiviral | Yes |
Prediction | 0.781867 |