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

Introduction

CAS No. :	27452-17-1	MDL No. :	MFCD05664407
Formula :	C14H19Br	Boiling Point :	-
Linear Structure Formula :	BrC10H7(CH3)4	InChI Key :	NLOOVMVNNNYLFS-UHFFFAOYSA-N
M.W :	267.21	Pubchem ID :	226685
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.57
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	5.74
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	4.93
Log Po/w (SILICOS-IT) :	5.03
Consensus Log Po/w :	4.76

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.41
Solubility :	0.00104 mg/ml ; 0.0000039 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.00083 mg/ml ; 0.00000311 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000347 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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