2-Bromonaphthalene

Introduction

CAS No. :	580-13-2	MDL No. :	MFCD00004051
Formula :	C10H7Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	APSMUYYLXZULMS-UHFFFAOYSA-N
M.W :	207.07	Pubchem ID :	11372
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.65
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	4.05
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0166 mg/ml ; 0.0000802 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.34
Solubility :	0.0949 mg/ml ; 0.000458 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00243 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.28

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P270-P264-P280-P337+P313-P301+P312+P330	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine