Ethyl 1-bromo-2-naphthoate

Introduction

CAS No. :	773134-84-2	MDL No. :	MFCD06204395
Formula :	C13H11BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TXDQMAGPAKABJU-UHFFFAOYSA-N
M.W :	279.13	Pubchem ID :	67314966
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.73
TPSA :	26.3 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) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	3.85
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.011 mg/ml ; 0.0000393 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.34
Solubility :	0.0128 mg/ml ; 0.000046 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.0011 mg/ml ; 0.00000394 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

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