Alternatived Products of [ 2676863-72-0 ]
Product Details of [ 2676863-72-0 ]
CAS No. : | 2676863-72-0 |
MDL No. : | N/A |
Formula : |
C12H15N
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | RMRSEGZEKUVJIJ-UHFFFAOYSA-N |
M.W : | 173.25 g/mol |
Pubchem ID : | 162394390 |
Synonyms : |
|
Calculated chemistry of [ 2676863-72-0 ]
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
55.94 |
TPSA : |
26.02 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.23 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.34 |
Log Po/w (XLOGP3) : |
2.99 |
Log Po/w (WLOGP) : |
2.58 |
Log Po/w (MLOGP) : |
2.94 |
Log Po/w (SILICOS-IT) : |
3.38 |
Consensus Log Po/w : |
2.85 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.07 |
Solubility : |
0.146 mg/ml ; 0.000844 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.2 |
Solubility : |
0.109 mg/ml ; 0.00063 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.46 |
Solubility : |
0.0597 mg/ml ; 0.000344 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.64 |
Safety of [ 2676863-72-0 ]