Chemoinformaics analysis of Aurasperone-D
Molecular Weight | 556.523 | nRot | 4 |
Heavy Atom Molecular Weight | 532.331 | nRig | 34 |
Exact Molecular Weight | 556.137 | nRing | 6 |
Solubility: LogS | -4.744 | nHRing | 2 |
Solubility: LogP | 5.915 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 10 | No. of Arom Bond | 32 |
nHA | 10 | APOL | 75.793 |
nHD | 3 | BPOL | 34.493 |
QED | 0.233 |
Synth | 3.439 |
Natural Product Likeliness | 1.292 |
NR-PPAR-gamma | 0.464 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.905 |
Pgp-sub | 0.102 |
HIA | 0.703 |
CACO-2 | -5.166 |
MDCK | 0.0000172 |
BBB | 0.001 |
PPB | 0.704815 |
VDSS | 0.47 |
FU | 0.478264 |
CYP1A2-inh | 0.282 |
CYP1A2-sub | 0.983 |
CYP2c19-inh | 0.392 |
CYP2c19-sub | 0.149 |
CYP2c9-inh | 0.745 |
CYP2c9-sub | 0.891 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.781 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.153 |
CL | 2.369 |
T12 | 0.138 |
hERG | 0.002 |
Ames | 0.134 |
ROA | 0.101 |
SkinSen | 0.241 |
Carcinogencity | 0.017 |
EI | 0.543 |
Respiratory | 0.066 |
NR-Aromatase | 0.895 |
Antiviral | Yes |
Prediction | 0.74422 |