Ethyl 2-((2-cyanoethyl)amino)acetate hydrochloride

Introduction

CAS No. :	1081523-75-2	MDL No. :	MFCD28096503
Formula :	C7H13ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBLNVDYKJCGRTM-UHFFFAOYSA-N
M.W :	192.64	Pubchem ID :	86222915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.56
TPSA :	62.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	19.4 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	6.88 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	3.85 mg/ml ; 0.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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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