Ethyl 2-cyano-4,4-diethoxybutyrate

Introduction

CAS No. :	52133-67-2	MDL No. :	MFCD02094250
Formula :	C11H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHKACZDKUNMFBD-UHFFFAOYSA-N
M.W :	229.27	Pubchem ID :	4151505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.19
TPSA :	68.55 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	6.86 mg/ml ; 0.0299 mol/l
Class :	Very soluble
Log S (Ali) :	-2.4
Solubility :	0.909 mg/ml ; 0.00396 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	2.18 mg/ml ; 0.00951 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.33

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

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