Methyl 5-(4-bromophenyl)isoxazole-3-carboxylate

Introduction

CAS No. :	517870-15-4	MDL No. :	MFCD03778968
Formula :	C11H8BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDMKBPFKVHCOEZ-UHFFFAOYSA-N
M.W :	282.09	Pubchem ID :	4569957
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.92
TPSA :	52.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0522 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0603 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.00588 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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