Chemoinformaics analysis of ARCTIC-ACID-C
Molecular Weight | 278.354 | nRot | 3 |
Heavy Atom Molecular Weight | 268.274 | nRig | 12 |
Exact Molecular Weight | 278.007 | nRing | 2 |
Solubility: LogS | -3.885 | nHRing | 2 |
Solubility: LogP | 3.318 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 36.5839 |
nHD | 2 | BPOL | 15.8201 |
QED | 0.515 |
Synth | 3.117 |
Natural Product Likeliness | 0.995 |
NR-PPAR-gamma | 0.957 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.002 |
HIA | 0.213 |
CACO-2 | -4.643 |
MDCK | 0.0000348 |
BBB | 0.001 |
PPB | 1.00902 |
VDSS | 0.787 |
FU | 0.0158477 |
CYP1A2-inh | 0.928 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.841 |
CYP2c19-sub | 0.212 |
CYP2c9-inh | 0.886 |
CYP2c9-sub | 0.413 |
CYP2d6-inh | 0.098 |
CYP2d6-sub | 0.471 |
CYP3a4-inh | 0.689 |
CYP3a4-sub | 0.289 |
CL | 1.043 |
T12 | 0.087 |
hERG | 0.005 |
Ames | 0.66 |
ROA | 0.029 |
SkinSen | 0.865 |
Carcinogencity | 0.416 |
EI | 0.614 |
Respiratory | 0.68 |
NR-Aromatase | 0.898 |
Antiviral | Yes |
Prediction | 0.636044 |