Alternatived Products of [ 1253452-78-6 ]
Product Details of [ 1253452-78-6 ]
CAS No. : 1253452-78-6
MDL No. : MFCD22666402
Formula :
C22 H19 N3 O5
Boiling Point :
-
Linear Structure Formula : -
InChI Key : LTWQQWSXYYXVGA-UHFFFAOYSA-N
M.W :
405.40
Pubchem ID : 49779726
Synonyms :
Chemical Name : N-(4-(2-Hydroxyethyl)phenyl)-2-(4-nitrobenzamido)benzamide
Calculated chemistry of [ 1253452-78-6 ]
Physicochemical Properties
Num. heavy atoms :
30
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.09
Num. rotatable bonds :
9
Num. H-bond acceptors :
5.0
Num. H-bond donors :
3.0
Molar Refractivity :
114.63
TPSA :
124.25 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.25 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.37
Log Po/w (XLOGP3) :
3.55
Log Po/w (WLOGP) :
3.25
Log Po/w (MLOGP) :
2.33
Log Po/w (SILICOS-IT) :
1.47
Consensus Log Po/w :
2.59
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.44
Solubility :
0.0147 mg/ml ; 0.0000363 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.84
Solubility :
0.00058 mg/ml ; 0.00000143 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.96
Solubility :
0.000044 mg/ml ; 0.000000109 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
2.73
Safety of [ 1253452-78-6 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram: