(3-(4-Bromophenyl)isoxazol-5-yl)methanol

Introduction

CAS No. :	206055-91-6	MDL No. :	MFCD06656791
Formula :	C10H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CBTFIJPSRUYXHW-UHFFFAOYSA-N
M.W :	254.08	Pubchem ID :	11032412
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.77
TPSA :	46.26 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.23 mg/ml ; 0.000906 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.875 mg/ml ; 0.00344 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.00918 mg/ml ; 0.0000361 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

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

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