Chemoinformaics analysis of Benzyl-Piperidine
Molecular Weight | 175.275 | nRot | 2 |
Heavy Atom Molecular Weight | 158.139 | nRig | 12 |
Exact Molecular Weight | 175.136 | nRing | 2 |
Solubility: LogS | -2.061 | nHRing | 1 |
Solubility: LogP | 2.881 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 32.4755 |
nHD | 0 | BPOL | 18.7645 |
QED | 0.668 |
Synth | 1.284 |
Natural Product Likeliness | -1.227 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.044 |
HIA | 0.005 |
CACO-2 | -4.517 |
MDCK | 0.000021 |
BBB | 0.982 |
PPB | 0.527402 |
VDSS | 4.563 |
FU | 0.365419 |
CYP1A2-inh | 0.288 |
CYP1A2-sub | 0.84 |
CYP2c19-inh | 0.148 |
CYP2c19-sub | 0.508 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.038 |
CYP2d6-inh | 0.976 |
CYP2d6-sub | 0.871 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.506 |
CL | 14.305 |
T12 | 0.329 |
hERG | 0.389 |
Ames | 0.016 |
ROA | 0.852 |
SkinSen | 0.907 |
Carcinogencity | 0.115 |
EI | 0.792 |
Respiratory | 0.979 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.677071 |