N-((1-Methylpiperidin-4-yl)methyl)-3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine

Introduction

CAS No. :	1025065-69-3	MDL No. :	MFCD16659064
Formula :	C20H22F3N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHXGEROHKGDZGO-UHFFFAOYSA-N
M.W :	405.42	Pubchem ID :	24795070
Synonyms :	SGI-1776;Pim-Kinase Inhibitor IX	Chemical Name :	N-((1-Methylpiperidin-4-yl)methyl)-3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.95
TPSA :	54.69 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.72
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.03
Solubility :	0.00378 mg/ml ; 0.00000932 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.13
Solubility :	0.003 mg/ml ; 0.0000074 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.11
Solubility :	0.000313 mg/ml ; 0.000000773 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.35

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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