Chemoinformaics analysis of LOBELINE-SULFATE
Molecular Weight | 773.005 | nRot | 12 |
Heavy Atom Molecular Weight | 716.557 | nRig | 19 |
Exact Molecular Weight | 772.376 | nRing | 6 |
Solubility: LogS | -3.547 | nHRing | 2 |
Solubility: LogP | 3.186 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 111 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 4 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 44 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 122.336 |
nHD | 4 | BPOL | 67.9916 |
QED | 0.802 |
Synth | 3.109 |
Natural Product Likeliness | 0.506 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.831 |
Pgp-sub | 0.038 |
HIA | 0.043 |
CACO-2 | -4.915 |
MDCK | 0.0000171 |
BBB | 0.777 |
PPB | 0.74438 |
VDSS | 1.845 |
FU | 0.19949 |
CYP1A2-inh | 0.225 |
CYP1A2-sub | 0.415 |
CYP2c19-inh | 0.141 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.087 |
CYP2d6-inh | 0.989 |
CYP2d6-sub | 0.873 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.855 |
CL | 9.956 |
T12 | 0.389 |
hERG | 0.87 |
Ames | 0.079 |
ROA | 0.313 |
SkinSen | 0.672 |
Carcinogencity | 0.109 |
EI | 0.011 |
Respiratory | 0.816 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.746145 |