1-Bromo-2-naphthoic acid

Introduction

CAS No. :	20717-79-7	MDL No. :	MFCD00021408
Formula :	C11H7BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VUVIRKAVBZITDO-UHFFFAOYSA-N
M.W :	251.08	Pubchem ID :	88665
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.61
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0254 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0353 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0125 mg/ml ; 0.0000497 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.28

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

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