Chemoinformaics analysis of Aliarin
Molecular Weight | 220.356 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 7 |
Exact Molecular Weight | 220.183 | nRing | 2 |
Solubility: LogS | -1.211 | nHRing | 0 |
Solubility: LogP | -2.289 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.532 |
Synth | 2.654 |
Natural Product Likeliness | 0.869 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.301 |
CACO-2 | -5.51 |
MDCK | 0.0000235 |
BBB | 0.344 |
PPB | 0.0942332 |
VDSS | 0.687 |
FU | 0.909557 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.086 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.142 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.396 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.362 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.026 |
CL | 4.902 |
T12 | 0.635 |
hERG | 0.014 |
Ames | 0.012 |
ROA | 0.251 |
SkinSen | 0.29 |
Carcinogencity | 0.204 |
EI | 0.662 |
Respiratory | 0.449 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.912172 |