Methyl 4-bromo-5-methylisoxazole-3-carboxylate

Introduction

CAS No. :	850832-54-1	MDL No. :	MFCD12028409
Formula :	C6H6BrNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JNKCVGKAKCWGIU-UHFFFAOYSA-N
M.W :	220.02	Pubchem ID :	25220796
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.45
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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.784 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.955 mg/ml ; 0.00434 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.603 mg/ml ; 0.00274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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