2-((2-((6-Bromohexyl)oxy)ethoxy)methyl)-1,3-dichlorobenzene

Introduction

CAS No. :	503070-57-3	MDL No. :	MFCD21337362
Formula :	C15H21BrCl2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AKLUHFHHUBIDQA-UHFFFAOYSA-N
M.W :	384.14	Pubchem ID :	66844903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.92
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.44
Log Po/w (XLOGP3) :	4.87
Log Po/w (WLOGP) :	5.33
Log Po/w (MLOGP) :	4.31
Log Po/w (SILICOS-IT) :	6.2
Consensus Log Po/w :	5.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.79
Solubility :	0.00629 mg/ml ; 0.0000164 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.00391 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.0000111 mg/ml ; 0.0000000288 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.01

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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