7-Bromo-2-(4-hydroxyphenyl)benzo[d]oxazol-5-ol

Introduction

CAS No. :	440122-66-7	MDL No. :	MFCD16618385
Formula :	C13H8BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAAILVWEAXFTSF-UHFFFAOYSA-N
M.W :	306.11	Pubchem ID :	135418373
Synonyms :	WAY-00005	Chemical Name :	7-Bromo-2-(4-hydroxyphenyl)benzo[d]oxazol-5-ol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.19
TPSA :	66.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0112 mg/ml ; 0.0000366 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.01 mg/ml ; 0.0000327 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00232 mg/ml ; 0.00000759 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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