Imidazo[1,2-a]pyrimidine

Introduction

CAS No. :	274-95-3	MDL No. :	MFCD06245377
Formula :	C6H5N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	INSWZAQOISIYDT-UHFFFAOYSA-N
M.W :	119.12	Pubchem ID :	577018
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.99
TPSA :	30.19 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.14 mg/ml ; 0.0096 mol/l
Class :	Soluble
Log S (Ali) :	-1.34
Solubility :	5.48 mg/ml ; 0.046 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	2.59 mg/ml ; 0.0218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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