Chemoinformaics analysis of N-(p-Aminophenethyl)spiperone
Molecular Weight | 514.645 | nRot | 9 |
Heavy Atom Molecular Weight | 479.365 | nRig | 31 |
Exact Molecular Weight | 514.274 | nRing | 5 |
Solubility: LogS | -4.851 | nHRing | 2 |
Solubility: LogP | 4.071 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 3 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 18 |
No. of Oxygen atom | 2 | No. of Arom Bond | 18 |
nHA | 5 | APOL | 81.6688 |
nHD | 1 | BPOL | 42.5212 |
QED | 0.33 |
Synth | 3.003 |
Natural Product Likeliness | -0.696 |
NR-PPAR-gamma | 0.058 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.428 |
HIA | 0.039 |
CACO-2 | -5.351 |
MDCK | 0.0000152 |
BBB | 0.973 |
PPB | 0.898684 |
VDSS | 2.207 |
FU | 0.0700203 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.382 |
CYP2c19-inh | 0.479 |
CYP2c19-sub | 0.826 |
CYP2c9-inh | 0.214 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.983 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.401 |
CYP3a4-sub | 0.62 |
CL | 6.471 |
T12 | 0.027 |
hERG | 0.99 |
Ames | 0.245 |
ROA | 0.905 |
SkinSen | 0.702 |
Carcinogencity | 0.708 |
EI | 0.009 |
Respiratory | 0.973 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.864158 |