Chemoinformaics analysis of Pyrrolizidine
Molecular Weight | 111.188 | nRot | 0 |
Heavy Atom Molecular Weight | 98.084 | nRig | 29 |
Exact Molecular Weight | 111.105 | nRing | 2 |
Solubility: LogS | -4.326 | nHRing | 2 |
Solubility: LogP | 2.382 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 7 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 21.4583 |
nHD | 0 | BPOL | 14.7517 |
QED | 0.871 |
Synth | 4.123 |
Natural Product Likeliness | 1.464 |
NR-PPAR-gamma | 0 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.387 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -5.079 |
MDCK | 0.0000502 |
BBB | 0.108 |
PPB | 0.97459 |
VDSS | 1.136 |
FU | 0.0303622 |
CYP1A2-inh | 0.211 |
CYP1A2-sub | 0.287 |
CYP2c19-inh | 0.904 |
CYP2c19-sub | 0.339 |
CYP2c9-inh | 0.635 |
CYP2c9-sub | 0.817 |
CYP2d6-inh | 0.97 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.96 |
CYP3a4-sub | 0.544 |
CL | 14.526 |
T12 | 0.09 |
hERG | 0.057 |
Ames | 0.725 |
ROA | 0.317 |
SkinSen | 0.077 |
Carcinogencity | 0.891 |
EI | 0.026 |
Respiratory | 0.333 |
NR-Aromatase | 0.131 |
Antiviral | No |
Prediction | 0.961633 |