2-Cyanoethyl acrylate

Introduction

CAS No. :	106-71-8	MDL No. :	MFCD00013823
Formula :	C6H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEPWOCLBLLCOGZ-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	7825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.52
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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.75
Solubility :	22.0 mg/ml ; 0.176 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	6.76 mg/ml ; 0.054 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	17.0 mg/ml ; 0.136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P302+P352+P312+P361+P364-P305+P351+P338+P337+P313-P405-P501	UN#:	3276
Hazard Statements:	H301+H311-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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