6-Bromo-2-methyloxazolo[5,4-b]pyridine

Introduction

CAS No. :	116081-18-6	MDL No. :	MFCD07375015
Formula :	C7H5BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJLGQBJRFKPOLW-UHFFFAOYSA-N
M.W :	213.03	Pubchem ID :	71464155
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.47
TPSA :	38.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.168 mg/ml ; 0.000791 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.575 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0347 mg/ml ; 0.000163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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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