Chemoinformaics analysis of Anthriscusin
Molecular Weight | 388.416 | nRot | 8 |
Heavy Atom Molecular Weight | 364.224 | nRig | 15 |
Exact Molecular Weight | 388.152 | nRing | 2 |
Solubility: LogS | -3.814 | nHRing | 1 |
Solubility: LogP | 2.911 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 56.687 |
nHD | 0 | BPOL | 34.493 |
QED | 0.498 |
Synth | 3.065 |
Natural Product Likeliness | 1.421 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.719 |
MDCK | 0.0000176 |
BBB | 0.09 |
PPB | 0.891792 |
VDSS | 0.832 |
FU | 0.0689747 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.692 |
CYP2c19-inh | 0.983 |
CYP2c19-sub | 0.495 |
CYP2c9-inh | 0.926 |
CYP2c9-sub | 0.733 |
CYP2d6-inh | 0.973 |
CYP2d6-sub | 0.573 |
CYP3a4-inh | 0.965 |
CYP3a4-sub | 0.656 |
CL | 10.994 |
T12 | 0.762 |
hERG | 0.053 |
Ames | 0.947 |
ROA | 0.073 |
SkinSen | 0.943 |
Carcinogencity | 0.734 |
EI | 0.695 |
Respiratory | 0.538 |
NR-Aromatase | 0.611 |
Antiviral | Yes |
Prediction | 0.660654 |