6-Bromo-1,2,3,4-tetrahydronaphthalene

Introduction

CAS No. :	6134-56-1	MDL No. :	MFCD09842497
Formula :	C10H11Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UZTQYWLWRFMSSF-UHFFFAOYSA-N
M.W :	211.10	Pubchem ID :	300030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.57
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	3.87
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0192 mg/ml ; 0.000091 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.65
Solubility :	0.0472 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.00911 mg/ml ; 0.0000432 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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