Chemoinformaics analysis of Leonticine
Molecular Weight | 327.424 | nRot | 7 |
Heavy Atom Molecular Weight | 302.224 | nRig | 13 |
Exact Molecular Weight | 327.183 | nRing | 2 |
Solubility: LogS | -4.154 | nHRing | 0 |
Solubility: LogP | 3.76 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 53.5758 |
nHD | 1 | BPOL | 30.2622 |
QED | 0.788 |
Synth | 2.282 |
Natural Product Likeliness | 0.329 |
NR-PPAR-gamma | 0.804 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.859 |
Pgp-sub | 0.087 |
HIA | 0.006 |
CACO-2 | -4.607 |
MDCK | 0.0000117 |
BBB | 0.993 |
PPB | 0.935868 |
VDSS | 2.58 |
FU | 0.038776 |
CYP1A2-inh | 0.729 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.544 |
CYP2d6-sub | 0.945 |
CYP3a4-inh | 0.16 |
CYP3a4-sub | 0.589 |
CL | 10.93 |
T12 | 0.289 |
hERG | 0.959 |
Ames | 0.515 |
ROA | 0.871 |
SkinSen | 0.929 |
Carcinogencity | 0.151 |
EI | 0.031 |
Respiratory | 0.936 |
NR-Aromatase | 0.703 |
Antiviral | No |
Prediction | 0.694207 |