7-Bromo-3-hydroxy-2-naphthoic acid

Introduction

CAS No. :	1779-11-9	MDL No. :	MFCD00137823
Formula :	C11H7BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XZWXQSGFZHRDNB-UHFFFAOYSA-N
M.W :	267.08	Pubchem ID :	74503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.63
TPSA :	57.53 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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.014 mg/ml ; 0.0000526 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00611 mg/ml ; 0.0000229 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0503 mg/ml ; 0.000188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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