Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-3-oxopropanoate

Introduction

CAS No. :	81581-27-3	MDL No. :	MFCD01463468
Formula :	C12H12O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGSBCTHYWAADNY-UHFFFAOYSA-N
M.W :	236.22	Pubchem ID :	2756586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.41
TPSA :	61.83 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.994 mg/ml ; 0.00421 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.442 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.241 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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