Chemoinformaics analysis of 2,3,5-Triethyl-2-cyclopentene-1-one
Molecular Weight | 166.264 | nRot | 3 |
Heavy Atom Molecular Weight | 148.12 | nRig | 7 |
Exact Molecular Weight | 166.136 | nRing | 1 |
Solubility: LogS | -1.912 | nHRing | 0 |
Solubility: LogP | 3.109 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 31.1743 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.576 |
Synth | 4.148 |
Natural Product Likeliness | 1.387 |
NR-PPAR-gamma | 0.28 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.246 |
MDCK | 0.0000212 |
BBB | 0.914 |
PPB | 0.738904 |
VDSS | 1.296 |
FU | 0.186495 |
CYP1A2-inh | 0.277 |
CYP1A2-sub | 0.601 |
CYP2c19-inh | 0.158 |
CYP2c19-sub | 0.892 |
CYP2c9-inh | 0.134 |
CYP2c9-sub | 0.707 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.336 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.398 |
CL | 12.858 |
T12 | 0.725 |
hERG | 0.005 |
Ames | 0.015 |
ROA | 0.476 |
SkinSen | 0.061 |
Carcinogencity | 0.54 |
EI | 0.716 |
Respiratory | 0.875 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.814432 |