Chemoinformaics analysis of Pelletierine
Molecular Weight | 141.214 | nRot | 2 |
Heavy Atom Molecular Weight | 126.094 | nRig | 7 |
Exact Molecular Weight | 141.115 | nRing | 1 |
Solubility: LogS | -0.315 | nHRing | 1 |
Solubility: LogP | 0.266 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 8 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 25.2639 |
nHD | 1 | BPOL | 16.4861 |
QED | 0.624 |
Synth | 2.903 |
Natural Product Likeliness | 1.247 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.168 |
HIA | 0.018 |
CACO-2 | -4.578 |
MDCK | 0.00000557 |
BBB | 0.688 |
PPB | 0.115362 |
VDSS | 1.348 |
FU | 0.901907 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.351 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.809 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.133 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.878 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.272 |
CL | 8.474 |
T12 | 0.603 |
hERG | 0.02 |
Ames | 0.021 |
ROA | 0.738 |
SkinSen | 0.851 |
Carcinogencity | 0.695 |
EI | 0.643 |
Respiratory | 0.895 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.951414 |