Chemoinformaics analysis of (S)-2-Carboxy-1,1-dimethylpyrrolidinium chloride
Molecular Weight | 179.647 | nRot | 1 |
Heavy Atom Molecular Weight | 165.535 | nRig | 21 |
Exact Molecular Weight | 179.071 | nRing | 1 |
Solubility: LogS | -6.998 | nHRing | 1 |
Solubility: LogP | 7.517 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | 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 | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 7 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 25.9091 |
nHD | 1 | BPOL | 17.1929 |
QED | 0.439 |
Synth | 4.788 |
Natural Product Likeliness | 3.05 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.258 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.578 |
MDCK | 0.00000635 |
BBB | 0.884 |
PPB | 0.994606 |
VDSS | 2.739 |
FU | 0.0159935 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.466 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.109 |
CYP2c9-sub | 0.465 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.685 |
CYP3a4-inh | 0.236 |
CYP3a4-sub | 0.527 |
CL | 13.85 |
T12 | 0.008 |
hERG | 0.006 |
Ames | 0.021 |
ROA | 0.105 |
SkinSen | 0.009 |
Carcinogencity | 0.037 |
EI | 0.008 |
Respiratory | 0.804 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.541627 |