Chemoinformaics analysis of Cycloalliin
Molecular Weight | 177.225 | nRot | 1 |
Heavy Atom Molecular Weight | 166.137 | nRig | 7 |
Exact Molecular Weight | 177.046 | nRing | 1 |
Solubility: LogS | -0.747 | nHRing | 1 |
Solubility: LogP | -2.616 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 23.7607 |
nHD | 2 | BPOL | 17.0313 |
QED | 0.513 |
Synth | 5.261 |
Natural Product Likeliness | 0.795 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.461 |
HIA | 0.028 |
CACO-2 | -5.703 |
MDCK | 0.0000637 |
BBB | 0.531 |
PPB | 0.110217 |
VDSS | 0.502 |
FU | 0.851818 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.64 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.289 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.016 |
CL | 3.018 |
T12 | 0.704 |
hERG | 0.009 |
Ames | 0.252 |
ROA | 0.023 |
SkinSen | 0.235 |
Carcinogencity | 0.858 |
EI | 0.086 |
Respiratory | 0.826 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.884078 |