Chemoinformaics analysis of 2-(3-ACETYL-2,2-DIMETHYLCYCLOBUTYL)ACETALDEHYDE
Molecular Weight | 168.236 | nRot | 3 |
Heavy Atom Molecular Weight | 152.108 | nRig | 6 |
Exact Molecular Weight | 168.115 | nRing | 1 |
Solubility: LogS | -1.647 | nHRing | 0 |
Solubility: LogP | 1.159 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.9727 |
nHD | 0 | BPOL | 17.7873 |
QED | 0.602 |
Synth | 3.837 |
Natural Product Likeliness | 2.185 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.484 |
MDCK | 0.000029 |
BBB | 0.836 |
PPB | 0.400736 |
VDSS | 1.043 |
FU | 0.659565 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.248 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.617 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.774 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.721 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.245 |
CL | 12.675 |
T12 | 0.568 |
hERG | 0.007 |
Ames | 0.008 |
ROA | 0.048 |
SkinSen | 0.903 |
Carcinogencity | 0.082 |
EI | 0.987 |
Respiratory | 0.963 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.944671 |