2-(trans-4-((3-(3-(Trifluoromethyl)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)cyclohexyl)propan-2-ol

Introduction

CAS No. :	1361951-15-6	MDL No. :	MFCD28502206
Formula :	C22H25F3N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRNVABDYQLHODA-UHFFFAOYSA-N
M.W :	418.46	Pubchem ID :	66598080
Synonyms :		Chemical Name :	2-(trans-4-((3-(3-(Trifluoromethyl)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)cyclohexyl)propan-2-ol

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.27
TPSA :	62.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	4.65
Log Po/w (WLOGP) :	6.12
Log Po/w (MLOGP) :	4.21
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	4.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.4
Solubility :	0.00165 mg/ml ; 0.00000395 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.69
Solubility :	0.000858 mg/ml ; 0.00000205 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.53
Solubility :	0.000124 mg/ml ; 0.000000296 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.3

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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