1-Bromo-4-(hexyloxy)benzene

Introduction

CAS No. :	30752-19-3	MDL No. :	MFCD00173753
Formula :	C12H17BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKLMJONYGGTHHM-UHFFFAOYSA-N
M.W :	257.17	Pubchem ID :	520492
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.67
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	5.01
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	4.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.00791 mg/ml ; 0.0000308 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00293 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.00101 mg/ml ; 0.00000394 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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

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