2-Amino-1-(3-((4-chlorophenyl)amino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazi

Introduction

CAS No. :	1261114-01-5	MDL No. :	MFCD28167758
Formula :	C22H23ClFN5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFSKTWYDIHJITF-UHFFFAOYSA-N
M.W :	427.90	Pubchem ID :	58178960
Synonyms :		Chemical Name :	2-Amino-1-(3-((4-chlorophenyl)amino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)ethanone

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.93
TPSA :	76.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0144 mg/ml ; 0.0000337 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0233 mg/ml ; 0.0000544 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000263 mg/ml ; 0.0000000614 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.7

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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