6-Bromo-2-tetralone

Introduction

CAS No. :	4133-35-1	MDL No. :	MFCD00239388
Formula :	C10H9BrO	Boiling Point :	-
Linear Structure Formula :	C6H3BrCO(CH2)3	InChI Key :	BYHKDUFPSJWJDI-UHFFFAOYSA-N
M.W :	225.08	Pubchem ID :	2733553
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.77
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.201 mg/ml ; 0.000895 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.17 mg/ml ; 0.00518 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0125 mg/ml ; 0.0000557 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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:

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