(E)-Ethyl 4,4-dimethoxybut-2-enoate

Introduction

CAS No. :	114736-25-3	MDL No. :	MFCD06204472
Formula :	C8H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIRJFJKWVNTUKV-AATRIKPKSA-N
M.W :	174.19	Pubchem ID :	13917752
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.55
TPSA :	44.76 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	22.5 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	14.1 mg/ml ; 0.0807 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	30.9 mg/ml ; 0.177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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