(E)-Ethyl 2-cyano-3-(4-hydroxyphenyl)acrylate

Introduction

CAS No. :	6935-44-0	MDL No. :	MFCD00188426
Formula :	C12H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HRBVVSOFSLPAOY-JXMROGBWSA-N
M.W :	217.22	Pubchem ID :	668171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.82
TPSA :	70.32 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.68 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.145 mg/ml ; 0.000667 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.708 mg/ml ; 0.00326 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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