3-Bromo-5-methylisoxazole

Introduction

CAS No. :	25741-97-3	MDL No. :	MFCD06660140
Formula :	C4H4BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICLAWFDDNFPOFQ-UHFFFAOYSA-N
M.W :	161.98	Pubchem ID :	2763224
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.17
TPSA :	26.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.768 mg/ml ; 0.00474 mol/l
Class :	Soluble
Log S (Ali) :	-1.66
Solubility :	3.51 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.553 mg/ml ; 0.00341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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