4-(8-(tert-Butyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazin-2-one

Introduction

CAS No. :	1690172-25-8	MDL No. :	MFCD32062778
Formula :	C23H26FN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTASTQAQBOZSRR-UHFFFAOYSA-N
M.W :	423.48	Pubchem ID :	117977934
Synonyms :		Chemical Name :	4-(8-(tert-Butyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl)-3,3-dimethylpiperazin-2-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.39
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	123.53
TPSA :	79.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.63
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.0103 mg/ml ; 0.0000244 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.0105 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.72
Solubility :	0.0000809 mg/ml ; 0.000000191 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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