1,14-Dibromo-3,6,9,12-tetraoxatetradecane

Introduction

CAS No. :	57602-02-5	MDL No. :	MFCD07369317
Formula :	C10H20Br2O4	Boiling Point :	-
Linear Structure Formula :	BrCH2(CH2OCH2)4CH2Br	InChI Key :	VYNNYZUBABMNTB-UHFFFAOYSA-N
M.W :	364.07	Pubchem ID :	11089808
Synonyms :		Chemical Name :	1,14-Dibromo-3,6,9,12-tetraoxatetradecane

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	13
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.26
TPSA :	36.92 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.96
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	3.9 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	10.7 mg/ml ; 0.0295 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.0104 mg/ml ; 0.0000285 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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