6-Bromo-1-hydroxynaphthalene

Introduction

CAS No. :	91270-68-7	MDL No. :	MFCD15528811
Formula :	C10H7BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FSUYQOYAPVYVHS-UHFFFAOYSA-N
M.W :	223.07	Pubchem ID :	13215708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.67
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00578 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.00705 mg/ml ; 0.0000316 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0098 mg/ml ; 0.000044 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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