3-(4-Bromophenyl)isoxazole

Introduction

CAS No. :	13484-04-3	MDL No. :	MFCD08446384
Formula :	C9H6BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BZZNOXIJKCPQNF-UHFFFAOYSA-N
M.W :	224.05	Pubchem ID :	12647752
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.64
TPSA :	26.03 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0624 mg/ml ; 0.000279 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.269 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00544 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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