1-Bromo-3,6,9,12-tetraoxapentadecan-15-oic acid

Introduction

CAS No. :	1393330-38-5	MDL No. :	MFCD22574799
Formula :	C11H21BrO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFXKQEAMKNNRMI-UHFFFAOYSA-N
M.W :	329.18	Pubchem ID :	22731908
Synonyms :		Chemical Name :	1-Bromo-3,6,9,12-tetraoxapentadecan-15-oic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.97
TPSA :	74.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	42.6 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	33.2 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.268 mg/ml ; 0.000813 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:	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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