Chemoinformaics analysis of ARCTIC-ACID-B
Molecular Weight | 276.338 | nRot | 3 |
Heavy Atom Molecular Weight | 268.274 | nRig | 13 |
Exact Molecular Weight | 275.991 | nRing | 2 |
Solubility: LogS | -3.969 | nHRing | 2 |
Solubility: LogP | 3.82 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | 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 | 8 | 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 | 35.2503 |
nHD | 1 | BPOL | 14.6817 |
QED | 0.532 |
Synth | 2.933 |
Natural Product Likeliness | 0.938 |
NR-PPAR-gamma | 0.981 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.036 |
CACO-2 | -4.517 |
MDCK | 0.000012 |
BBB | 0.001 |
PPB | 1.01407 |
VDSS | 0.314 |
FU | 0.0134646 |
CYP1A2-inh | 0.934 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.77 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.756 |
CYP2c9-sub | 0.778 |
CYP2d6-inh | 0.215 |
CYP2d6-sub | 0.296 |
CYP3a4-inh | 0.274 |
CYP3a4-sub | 0.165 |
CL | 0.828 |
T12 | 0.013 |
hERG | 0.008 |
Ames | 0.037 |
ROA | 0.038 |
SkinSen | 0.885 |
Carcinogencity | 0.642 |
EI | 0.8 |
Respiratory | 0.417 |
NR-Aromatase | 0.709 |
Antiviral | Yes |
Prediction | 0.647268 |