Methyl 2-bromo-4-oxazolecarboxylate

Introduction

CAS No. :	1092351-94-4	MDL No. :	MFCD11109414
Formula :	C5H4BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPOIRZXJSNVZTP-UHFFFAOYSA-N
M.W :	205.99	Pubchem ID :	37818711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.48
TPSA :	52.33 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.96 mg/ml ; 0.00466 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.14 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.38 mg/ml ; 0.00671 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

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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