Methyl 6-bromo-2-naphthoate

Introduction

CAS No. :	33626-98-1	MDL No. :	MFCD00100408
Formula :	C12H9BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEUBRLPXJZOGPX-UHFFFAOYSA-N
M.W :	265.10	Pubchem ID :	854134
Synonyms :		Chemical Name :	Methyl 6-bromo-2-naphthoate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.93
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0172 mg/ml ; 0.0000648 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.96
Solubility :	0.0288 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00263 mg/ml ; 0.00000993 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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