Alternatived Products of [ 84-83-3 ]
Product Details of [ 84-83-3 ]
CAS No. : | 84-83-3 |
MDL No. : | MFCD00071813 |
Formula : |
C13H15NO
|
Boiling Point : |
- |
Linear Structure Formula : | C8H4(CH3)3NCHCHO |
InChI Key : | - |
M.W : |
201.26
|
Pubchem ID : | - |
Synonyms : |
|
Calculated chemistry of [ 84-83-3 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.31 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
65.27 |
TPSA : |
20.31 ?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) : |
-5.73 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.33 |
Log Po/w (XLOGP3) : |
2.53 |
Log Po/w (WLOGP) : |
2.12 |
Log Po/w (MLOGP) : |
2.11 |
Log Po/w (SILICOS-IT) : |
2.75 |
Consensus Log Po/w : |
2.37 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.91 |
Solubility : |
0.247 mg/ml ; 0.00123 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.6 |
Solubility : |
0.502 mg/ml ; 0.00249 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.42 |
Solubility : |
0.0767 mg/ml ; 0.000381 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.31 |