Chemoinformaics analysis of Benzoylecgonine
Molecular Weight | 289.331 | nRot | 3 |
Heavy Atom Molecular Weight | 270.179 | nRig | 17 |
Exact Molecular Weight | 289.131 | nRing | 3 |
Solubility: LogS | -2.783 | nHRing | 2 |
Solubility: LogP | 1.854 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 43.6971 |
nHD | 1 | BPOL | 24.2429 |
QED | 0.859 |
Synth | 4.006 |
Natural Product Likeliness | 0.918 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.195 |
CACO-2 | -5.564 |
MDCK | 0.0000295 |
BBB | 0.719 |
PPB | 0.313599 |
VDSS | 1.081 |
FU | 0.523209 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.577 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.703 |
CYP2d6-inh | 0.356 |
CYP2d6-sub | 0.396 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.303 |
CL | 12.054 |
T12 | 0.823 |
hERG | 0.084 |
Ames | 0.003 |
ROA | 0.246 |
SkinSen | 0.117 |
Carcinogencity | 0.082 |
EI | 0.02 |
Respiratory | 0.458 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.833121 |