(S)-1,2-Diaminopropane-N,N,N',N'-tetraacetic acid

Introduction

CAS No. :	15250-41-6	MDL No. :	MFCD12407161
Formula :	C11H18N2O8	Boiling Point :	-
Linear Structure Formula :	(HO2CCH2)2NCH2CH(CH3)N(CH2COOH)2	InChI Key :	XNCSCQSQSGDGES-ZETCQYMHSA-N
M.W :	306.27	Pubchem ID :	6997212
Synonyms :		Chemical Name :	(S)-1,2-Diaminopropane-N,N,N',N'-tetraacetic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	11
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	67.87
TPSA :	155.68 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-12.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.04
Log Po/w (XLOGP3) :	-5.45
Log Po/w (WLOGP) :	-1.68
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	-2.22
Consensus Log Po/w :	-2.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	2.42
Solubility :	80700.0 mg/ml ; 263.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.83
Solubility :	209000.0 mg/ml ; 684.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.5
Solubility :	9800.0 mg/ml ; 32.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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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