Alternatived Products of [ 456-12-2 ]
Product Details of [ 456-12-2 ]
CAS No. : | 456-12-2 |
MDL No. : | |
Formula : |
C18H19NO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | QRFDENJATPJOKG-KPKJPENVSA-N |
M.W : |
297.35
|
Pubchem ID : | 15558419 |
Synonyms : |
|
Chemical Name : | N-(2-Hydroxy-2-(4-methoxyphenyl)ethyl)cinnamamide |
Calculated chemistry of [ 456-12-2 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.17 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
86.1 |
TPSA : |
58.56 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.38 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.54 |
Log Po/w (XLOGP3) : |
2.44 |
Log Po/w (WLOGP) : |
2.12 |
Log Po/w (MLOGP) : |
2.18 |
Log Po/w (SILICOS-IT) : |
3.17 |
Consensus Log Po/w : |
2.49 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.16 |
Solubility : |
0.205 mg/ml ; 0.000688 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.31 |
Solubility : |
0.145 mg/ml ; 0.000486 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.0 |
Solubility : |
0.00297 mg/ml ; 0.00000998 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.85 |