Chemoinformaics analysis of Lobeline
Molecular Weight | 337.463 | nRot | 6 |
Heavy Atom Molecular Weight | 310.247 | nRig | 19 |
Exact Molecular Weight | 337.204 | nRing | 3 |
Solubility: LogS | -3.817 | nHRing | 1 |
Solubility: LogP | 3.196 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 57.4474 |
nHD | 1 | BPOL | 29.6646 |
QED | 0.802 |
Synth | 3.109 |
Natural Product Likeliness | 0.506 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.981 |
Pgp-sub | 0.998 |
HIA | 0.011 |
CACO-2 | -4.869 |
MDCK | 0.00002 |
BBB | 0.727 |
PPB | 0.810344 |
VDSS | 1.785 |
FU | 0.152001 |
CYP1A2-inh | 0.361 |
CYP1A2-sub | 0.324 |
CYP2c19-inh | 0.39 |
CYP2c19-sub | 0.793 |
CYP2c9-inh | 0.134 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0.988 |
CYP2d6-sub | 0.811 |
CYP3a4-inh | 0.167 |
CYP3a4-sub | 0.702 |
CL | 10.036 |
T12 | 0.206 |
hERG | 0.622 |
Ames | 0.045 |
ROA | 0.215 |
SkinSen | 0.912 |
Carcinogencity | 0.46 |
EI | 0.061 |
Respiratory | 0.954 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.775883 |