Ethyl 2-cyanobutanoate

Introduction

CAS No. :	1619-58-5	MDL No. :	MFCD02258598
Formula :	C7H11NO2	Boiling Point :	-
Linear Structure Formula :	NCCH(C2H5)COOC2H5	InChI Key :	FCISHUHNFYJJDU-UHFFFAOYSA-N
M.W :	141.17	Pubchem ID :	219611
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.8
TPSA :	50.09 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	7.58 mg/ml ; 0.0537 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	1.58 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	7.72 mg/ml ; 0.0547 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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