3-(4-(Bromomethyl)phenyl)isoxazole

Introduction

CAS No. :	169547-67-5	MDL No. :	MFCD21605342
Formula :	C10H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCOYXVWQKCZGFL-UHFFFAOYSA-N
M.W :	238.08	Pubchem ID :	18663411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.78
TPSA :	26.03 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0861 mg/ml ; 0.000361 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.39 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.02
Solubility :	0.00228 mg/ml ; 0.00000957 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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