Ethyl 2-cyano-2-phenylacetate

Introduction

CAS No. :	4553-07-5	MDL No. :	MFCD00001866
Formula :	C11H11NO2	Boiling Point :	-
Linear Structure Formula :	C6H5CH(CN)COOC2H5	InChI Key :	SXIRJEDGTAKGKU-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	95298
Synonyms :		Chemical Name :	Ethyl 2-cyano-2-phenylacetate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.67
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.806 mg/ml ; 0.00426 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.336 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.183 mg/ml ; 0.000966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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

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