(((6-Bromohexyl)oxy)methyl)benzene

Introduction

CAS No. :	54247-27-7	MDL No. :	MFCD02258455
Formula :	C13H19BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHDZRWPKYMHVNV-UHFFFAOYSA-N
M.W :	271.19	Pubchem ID :	2784764
Synonyms :		Chemical Name :	(((6-Bromohexyl)oxy)methyl)benzene

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.2
TPSA :	9.23 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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	3.73
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	3.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0596 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0612 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.82
Solubility :	0.000408 mg/ml ; 0.0000015 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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