Diethyl 2-(2-cyanoethyl)malonate

Introduction

CAS No. :	17216-62-5	MDL No. :	MFCD00001966
Formula :	C10H15NO4	Boiling Point :	-
Linear Structure Formula :	NCCH2CH2CH(C(O)OCH2CH3)2	InChI Key :	YJJLOESDBPRZIP-UHFFFAOYSA-N
M.W :	213.23	Pubchem ID :	87005
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.5
TPSA :	76.39 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	12.5 mg/ml ; 0.0585 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.54 mg/ml ; 0.00722 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	3.43 mg/ml ; 0.0161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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