Alternatived Products of [ 944808-88-2 ]
Product Details of [ 944808-88-2 ]
CAS No. : 944808-88-2
MDL No. : MFCD11976899
Formula :
C18 H17 ClFN5 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : WFOFPVXMPTVOTJ-UHFFFAOYSA-N
M.W :
389.81
Pubchem ID : 16732433
Synonyms :
Chemical Name : 2-(6-(4-(2-Chloro-5-fluorophenoxy)piperidin-1-yl)pyridazin-3-yl)-5-methyl-1,3,4-oxadiazole
Calculated chemistry of [ 944808-88-2 ]
Physicochemical Properties
Num. heavy atoms :
27
Num. arom. heavy atoms :
17
Fraction Csp3 :
0.33
Num. rotatable bonds :
4
Num. H-bond acceptors :
7.0
Num. H-bond donors :
0.0
Molar Refractivity :
100.72
TPSA :
77.17 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.42 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.35
Log Po/w (XLOGP3) :
3.18
Log Po/w (WLOGP) :
3.71
Log Po/w (MLOGP) :
3.17
Log Po/w (SILICOS-IT) :
3.42
Consensus Log Po/w :
3.37
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.46
Solubility :
0.0134 mg/ml ; 0.0000345 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.47
Solubility :
0.0132 mg/ml ; 0.0000338 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.6
Solubility :
0.0000972 mg/ml ; 0.000000249 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.54
Safety of [ 944808-88-2 ]