1,4-Dibromo-2,5-dihexylbenzene

Introduction

CAS No. :	117635-21-9	MDL No. :	MFCD01318993
Formula :	C18H28Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDYWYSUEPGNSRY-UHFFFAOYSA-N
M.W :	404.22	Pubchem ID :	3273627
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	10
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.84
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.0
Log Po/w (XLOGP3) :	9.23
Log Po/w (WLOGP) :	7.46
Log Po/w (MLOGP) :	6.88
Log Po/w (SILICOS-IT) :	7.93
Consensus Log Po/w :	7.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.72
Solubility :	0.00000765 mg/ml ; 0.0000000189 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.13
Solubility :	0.0000003 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.84
Solubility :	0.000000583 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P411+P235-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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