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

Introduction

CAS No. :	663921-15-1	MDL No. :	MFCD11041129
Formula :	C11H23NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKUZHSDZSMQOGQ-UHFFFAOYSA-N
M.W :	265.30	Pubchem ID :	22731902
Synonyms :		Chemical Name :	1-Amino-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 :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.81
TPSA :	100.24 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) :	-10.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	-4.09
Log Po/w (WLOGP) :	-0.51
Log Po/w (MLOGP) :	-1.3
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	-0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.02
Solubility :	27500.0 mg/ml ; 104.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.59
Solubility :	103000.0 mg/ml ; 387.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	3.29 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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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