110429-45-3 13-Bromo-2,5,8,11-tetraoxatridecane

Introduction

CAS No. :	110429-45-3	MDL No. :	MFCD12545963
Formula :	C9H19BrO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YFFFQGXWMHAJPP-UHFFFAOYSA-N
M.W :	271.15	Pubchem ID :	19389132
Synonyms :		Chemical Name :	13-Bromo-2,5,8,11-tetraoxatridecane

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.59
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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	24.3 mg/ml ; 0.0897 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	49.2 mg/ml ; 0.181 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.13 mg/ml ; 0.000479 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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