16-Bromo-2,5,8,11,14-pentaoxahexadecane

Introduction

CAS No. :	854601-80-2	MDL No. :	MFCD28950766
Formula :	C11H23BrO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYGAERKSEUTLAH-UHFFFAOYSA-N
M.W :	315.20	Pubchem ID :	86055429
Synonyms :		Chemical Name :	16-Bromo-2,5,8,11,14-pentaoxahexadecane

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	14
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.29
TPSA :	46.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	29.6 mg/ml ; 0.0938 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	52.3 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0443 mg/ml ; 0.000141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.36

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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