Chemoinformaics analysis of ACORADIN
Molecular Weight | 416.514 | nRot | 8 |
Heavy Atom Molecular Weight | 384.258 | nRig | 16 |
Exact Molecular Weight | 416.22 | nRing | 3 |
Solubility: LogS | -5.183 | nHRing | 0 |
Solubility: LogP | 3.438 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 66.2294 |
nHD | 0 | BPOL | 42.5186 |
QED | 0.611 |
Synth | 3.278 |
Natural Product Likeliness | 0.412 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.028 |
HIA | 0.004 |
CACO-2 | -4.875 |
MDCK | 0.0000455 |
BBB | 0.014 |
PPB | 0.836697 |
VDSS | 1.887 |
FU | 0.0585189 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.987 |
CYP2c19-inh | 0.381 |
CYP2c19-sub | 0.967 |
CYP2c9-inh | 0.198 |
CYP2c9-sub | 0.843 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.945 |
CYP3a4-inh | 0.917 |
CYP3a4-sub | 0.934 |
CL | 10.06 |
T12 | 0.327 |
hERG | 0.036 |
Ames | 0.078 |
ROA | 0.594 |
SkinSen | 0.135 |
Carcinogencity | 0.03 |
EI | 0.039 |
Respiratory | 0.081 |
NR-Aromatase | 0.577 |
Antiviral | Yes |
Prediction | 0.676255 |