Imidazo[1,2-a]pyrimidin-2-ylmethanamine dihydrochloride

Introduction

CAS No. :	1187928-99-9	MDL No. :	MFCD11506241
Formula :	C7H10Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRDVONLYTFXFAY-UHFFFAOYSA-N
M.W :	221.09	Pubchem ID :	51000070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.59
TPSA :	56.21 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.471 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.876 mg/ml ; 0.00396 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	4.03 mg/ml ; 0.0182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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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