Ethyl 2-amino-2-cyanoacetate 4-methylbenzenesulfonate

Introduction

CAS No. :	37842-58-3	MDL No. :	MFCD00666813
Formula :	C12H16N2O5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IJPUEWDLGXTFSX-UHFFFAOYSA-N
M.W :	300.33	Pubchem ID :	288715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.16
TPSA :	138.86 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) :	-9.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	-1.68
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	75.2 mg/ml ; 0.25 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	56.7 mg/ml ; 0.189 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	2.23 mg/ml ; 0.00741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

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

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