Alternatived Products of [ 23696-85-7 ]
Product Details of [ 23696-85-7 ]
CAS No. : | 23696-85-7 |
MDL No. : | MFCD00101024 |
Formula : |
C13H18O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | POIARNZEYGURDG-FNORWQNLSA-N |
M.W : |
190.28
|
Pubchem ID : | 5366074 |
Synonyms : |
|
Chemical Name : | 1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one |
Calculated chemistry of [ 23696-85-7 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
14 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.46 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
61.01 |
TPSA : |
17.07 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.2 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.74 |
Log Po/w (XLOGP3) : |
3.18 |
Log Po/w (WLOGP) : |
3.43 |
Log Po/w (MLOGP) : |
2.85 |
Log Po/w (SILICOS-IT) : |
3.4 |
Consensus Log Po/w : |
3.12 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.89 |
Solubility : |
0.244 mg/ml ; 0.00128 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.21 |
Solubility : |
0.117 mg/ml ; 0.000617 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.63 |
Solubility : |
0.448 mg/ml ; 0.00236 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.64 |