4-(Oxazolo[4,5-b]pyridin-2-yl)aniline

Introduction

CAS No. :	95331-56-9	MDL No. :	MFCD00607320
Formula :	C12H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IQYADSABMIDDAV-UHFFFAOYSA-N
M.W :	211.22	Pubchem ID :	486277
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.64
TPSA :	64.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.191 mg/ml ; 0.000904 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.211 mg/ml ; 0.000998 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00415 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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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