(6-(2-Aminobenzo[d]oxazol-5-yl)imidazo[1,2-a]pyridin-3-yl)(morpholino)methanone

Introduction

CAS No. :	1268454-23-4	MDL No. :	MFCD15146372
Formula :	C19H17N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BLGWHBSBBJNKJO-UHFFFAOYSA-N
M.W :	363.37	Pubchem ID :	70798655
Synonyms :	MLN1117;INK1117;TAK-117	Chemical Name :	(6-(2-Aminobenzo[d]oxazol-5-yl)imidazo[1,2-a]pyridin-3-yl)(morpholino)methanone

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.0
TPSA :	98.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0529 mg/ml ; 0.000145 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0351 mg/ml ; 0.0000967 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00517 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

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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