Ethyl 2-cyano-3,3-diphenylacrylate

Introduction

CAS No. :	5232-99-5	MDL No. :	MFCD00027364
Formula :	C18H15NO2	Boiling Point :	-
Linear Structure Formula :	(C6H5)2CC(CN)COOC2H5	InChI Key :	IAJNXBNRYMEYAZ-UHFFFAOYSA-N
M.W :	277.32	Pubchem ID :	243274
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.28
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0107 mg/ml ; 0.0000388 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.15
Solubility :	0.00197 mg/ml ; 0.00000711 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.000746 mg/ml ; 0.00000269 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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

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