Imidazo[1,2-a]pyrimidine-2-acetic acid hydrochloride

Introduction

CAS No. :	1049730-74-6	MDL No. :	MFCD09763586
Formula :	C8H8ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIPFPTNJZPZLOQ-UHFFFAOYSA-N
M.W :	213.62	Pubchem ID :	52988106
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.5
TPSA :	67.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.857 mg/ml ; 0.00401 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.791 mg/ml ; 0.0037 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	6.93 mg/ml ; 0.0324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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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