Dimethyl 2,2'-azanediyldiacetate hydrochloride

Introduction

CAS No. :	39987-25-2	MDL No. :	MFCD00216724
Formula :	C6H12ClNO4	Boiling Point :	No data available
Linear Structure Formula :	NH(CH2CO2CH3)2·HCl	InChI Key :	IIWYYIACSUPJCN-UHFFFAOYSA-N
M.W :	197.62	Pubchem ID :	2727727
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.29
TPSA :	64.63 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	-0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	22.4 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	8.53 mg/ml ; 0.0432 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	25.8 mg/ml ; 0.131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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

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