Diethyl (Z)-2-butenedioate

Introduction

CAS No. :	141-05-9	MDL No. :	MFCD00009191
Formula :	C8H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEPRKVQEAMIZSS-WAYWQWQTSA-N
M.W :	172.18	Pubchem ID :	5271566
Synonyms :	Maleic acid diethyl ester;Diethyl ester;AI3-00678;NSC 8394	Chemical Name :	Diethyl (Z)-2-butenedioate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.67
TPSA :	52.6 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	13.6 mg/ml ; 0.0788 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	4.02 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	20.3 mg/ml ; 0.118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P260-P264-P270-P271-P272-P273-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P312-P333+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H313-H317-H319-H335-H373-H401	Packing Group:	N/A
GHS Pictogram:

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