Alternatived Products of [ 582323-16-8 ]
Product Details of [ 582323-16-8 ]
CAS No. : 582323-16-8
MDL No. : MFCD20926351
Formula :
C11 H6 ClF2 N3 O
Boiling Point :
-
Linear Structure Formula : -
InChI Key : IIBSHMFXVWTQSJ-UHFFFAOYSA-N
M.W :
269.63
Pubchem ID : 10149311
Synonyms :
Chemical Name : N-(2-Chloropyrimidin-5-yl)-3,4-difluorobenzamide
Calculated chemistry of [ 582323-16-8 ]
Physicochemical Properties
Num. heavy atoms :
18
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.0
Num. rotatable bonds :
3
Num. H-bond acceptors :
5.0
Num. H-bond donors :
1.0
Molar Refractivity :
61.17
TPSA :
54.88 Ų
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) :
-6.38 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.91
Log Po/w (XLOGP3) :
2.2
Log Po/w (WLOGP) :
3.31
Log Po/w (MLOGP) :
2.1
Log Po/w (SILICOS-IT) :
2.99
Consensus Log Po/w :
2.5
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.19
Solubility :
0.173 mg/ml ; 0.000641 mol/l
Class :
Soluble
Log S (Ali) :
-2.99
Solubility :
0.278 mg/ml ; 0.00103 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-5.34
Solubility :
0.00122 mg/ml ; 0.00000452 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
1.93
Safety of [ 582323-16-8 ]