Chemoinformaics analysis of 2-[(1R)-2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL]ACETALDEHYDE
Molecular Weight | 152.237 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 6 |
Exact Molecular Weight | 152.12 | nRing | 1 |
Solubility: LogS | -2.989 | nHRing | 0 |
Solubility: LogP | 2.72 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.439 |
Synth | 3.651 |
Natural Product Likeliness | 2.276 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.363 |
MDCK | 0.0000203 |
BBB | 0.975 |
PPB | 0.524764 |
VDSS | 2.311 |
FU | 0.442541 |
CYP1A2-inh | 0.081 |
CYP1A2-sub | 0.443 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.8 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.783 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.653 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.268 |
CL | 9.867 |
T12 | 0.246 |
hERG | 0.004 |
Ames | 0.01 |
ROA | 0.022 |
SkinSen | 0.951 |
Carcinogencity | 0.686 |
EI | 0.987 |
Respiratory | 0.955 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.926663 |