Ammonium decanedioate

Introduction

CAS No. :	19402-63-2	MDL No. :	MFCD00067242
Formula :	C10H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SATJMZAWJRWBRX-UHFFFAOYSA-N
M.W :	236.31	Pubchem ID :	25021252
Synonyms :		Chemical Name :	Ammonium decanedioate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.81
TPSA :	80.26 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) :	-10.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-3.91
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-7.46
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	-1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.75
Solubility :	13400.0 mg/ml ; 56.5 mol/l
Class :	Highly soluble
Log S (Ali) :	2.82
Solubility :	156000.0 mg/ml ; 662.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	3.18 mg/ml ; 0.0135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.94

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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