(4-Chloro-2-fluorophenyl)(6-chloro-2-methyl-8-(morpholinomethyl)imidazo[1,2-b]pyridazin-3-yl)methano

Introduction

CAS No. :	1229236-83-2	MDL No. :	MFCD23135464
Formula :	C19H17Cl2FN4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WXZUHCAKLKTCGB-UHFFFAOYSA-N
M.W :	423.27	Pubchem ID :	56954584
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.32
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.78
TPSA :	59.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.83
Solubility :	0.00621 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.0137 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.57
Solubility :	0.000114 mg/ml ; 0.00000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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