Alternatived Products of [ 107254-86-4 ]
Product Details of [ 107254-86-4 ]
CAS No. : | 107254-86-4 |
MDL No. : | MFCD00153851 |
Formula : |
C16H16N2O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | WBSMIPAMAXNXFS-UHFFFAOYSA-N |
M.W : |
300.31
|
Pubchem ID : | 4549 |
Synonyms : |
|
Chemical Name : | 5-Nitro-2-((3-phenylpropyl)amino)benzoic acid |
Calculated chemistry of [ 107254-86-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.19 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
85.63 |
TPSA : |
95.15 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.2 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.02 |
Log Po/w (XLOGP3) : |
4.13 |
Log Po/w (WLOGP) : |
3.15 |
Log Po/w (MLOGP) : |
1.18 |
Log Po/w (SILICOS-IT) : |
1.06 |
Consensus Log Po/w : |
2.31 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-4.25 |
Solubility : |
0.0171 mg/ml ; 0.0000568 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.84 |
Solubility : |
0.000439 mg/ml ; 0.00000146 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.92 |
Solubility : |
0.00359 mg/ml ; 0.0000119 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.28 |
Safety of [ 107254-86-4 ]