5-(Bromomethyl)-3-methylisoxazole

Introduction

CAS No. :	36958-61-9	MDL No. :	MFCD09879901
Formula :	C5H6BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMUJLHLWCUMHRT-UHFFFAOYSA-N
M.W :	176.01	Pubchem ID :	10607354
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.3
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.15 mg/ml ; 0.00654 mol/l
Class :	Soluble
Log S (Ali) :	-1.51
Solubility :	5.45 mg/ml ; 0.031 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.232 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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