3-(4-Chloro-2-fluorobenzyl)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8-(morpholinomethyl)imidazo[1,2-b]

Introduction

CAS No. :	1229236-86-5	MDL No. :	MFCD20482143
Formula :	C23H25ClFN7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SQSZANZGUXWJEA-UHFFFAOYSA-N
M.W :	469.94	Pubchem ID :	46213929
Synonyms :	LY2784544	Chemical Name :	3-(4-Chloro-2-fluorobenzyl)-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-8-(morpholinomethyl)imidazo[1,2-b]pyridazin-6-amine

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	129.01
TPSA :	83.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	3.18
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.19
Solubility :	0.00305 mg/ml ; 0.00000649 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.0028 mg/ml ; 0.00000596 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.16
Solubility :	0.00000327 mg/ml ; 0.000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

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

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