Alternatived Products of [ 101574-65-6 ]
Product Details of [ 101574-65-6 ]
CAS No. : | 101574-65-6 |
MDL No. : | MFCD00567155 |
Formula : |
C17H18N2O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | IKPPIUNQWSRCOZ-WOJGMQOQSA-N |
M.W : |
282.34
|
Pubchem ID : | 5331325 |
Synonyms : |
|
Chemical Name : | 4-Hydroxy-N'-(4-isopropylbenzylidene)benzohydrazide |
Calculated chemistry of [ 101574-65-6 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
21 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.18 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
84.21 |
TPSA : |
61.69 ?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) : |
-5.66 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.13 |
Log Po/w (XLOGP3) : |
3.33 |
Log Po/w (WLOGP) : |
3.28 |
Log Po/w (MLOGP) : |
3.03 |
Log Po/w (SILICOS-IT) : |
3.56 |
Consensus Log Po/w : |
3.06 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.78 |
Solubility : |
0.0467 mg/ml ; 0.000165 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.3 |
Solubility : |
0.0141 mg/ml ; 0.0000499 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.25 |
Solubility : |
0.00158 mg/ml ; 0.0000056 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.42 |
Safety of [ 101574-65-6 ]