Chemoinformaics analysis of 1-Methylenepyrrolizidine
Molecular Weight | 123.199 | nRot | 0 |
Heavy Atom Molecular Weight | 110.095 | nRig | 2 |
Exact Molecular Weight | 123.105 | nRing | 2 |
Solubility: LogS | -1.495 | nHRing | 2 |
Solubility: LogP | 1.93 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 9 | 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 | 8 | 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 | 23.1283 |
nHD | 0 | BPOL | 14.7517 |
QED | 0.616 |
Synth | 2.921 |
Natural Product Likeliness | 2.976 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.343 |
MDCK | 0.000102001 |
BBB | 0.795 |
PPB | 0.69059 |
VDSS | 1.652 |
FU | 0.345824 |
CYP1A2-inh | 0.145 |
CYP1A2-sub | 0.095 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.12 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.102 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.19 |
CL | 9.133 |
T12 | 0.919 |
hERG | 0.009 |
Ames | 0.005 |
ROA | 0.019 |
SkinSen | 0.943 |
Carcinogencity | 0.757 |
EI | 0.988 |
Respiratory | 0.034 |
NR-Aromatase | 0.028 |
Antiviral | No |
Prediction | 0.955383 |