Alternatived Products of [ 2196203-96-8 ]
Product Details of [ 2196203-96-8 ]
CAS No. : | 2196203-96-8 |
MDL No. : | MFCD31812450 |
Formula : |
C15H16N2O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | PZBARTUEWCQNSN-UHFFFAOYSA-N |
M.W : |
256.30
|
Pubchem ID : | 134159676 |
Synonyms : |
|
Calculated chemistry of [ 2196203-96-8 ]
Physicochemical Properties
Num. heavy atoms : |
19 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.13 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
74.12 |
TPSA : |
61.36 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.05 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.81 |
Log Po/w (XLOGP3) : |
2.55 |
Log Po/w (WLOGP) : |
2.38 |
Log Po/w (MLOGP) : |
2.61 |
Log Po/w (SILICOS-IT) : |
2.18 |
Consensus Log Po/w : |
2.31 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.17 |
Solubility : |
0.172 mg/ml ; 0.000672 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.49 |
Solubility : |
0.0837 mg/ml ; 0.000327 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.19 |
Solubility : |
0.00166 mg/ml ; 0.00000649 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.04 |
Safety of [ 2196203-96-8 ]