2,2'-(Ethane-1,2-diylbis(azanediyl))bis(2-(2-hydroxyphenyl)acetic acid)

Introduction

CAS No. :	1170-02-1	MDL No. :	MFCD00004247
Formula :	C18H20N2O6	Boiling Point :	No data available
Linear Structure Formula :	(HOC6H4CH(COO)NH2CH2)2	InChI Key :	PZZHMLOHNYWKIK-UHFFFAOYSA-N
M.W :	360.36	Pubchem ID :	14432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	93.12
TPSA :	139.12 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) :	-10.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	-2.22
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-3.99
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	-0.73

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	136.0 mg/ml ; 0.377 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	244.0 mg/ml ; 0.678 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.12 mg/ml ; 0.000334 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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