Ethyl 4-cyclopropyl-2,4-dioxobutanoate

Introduction

CAS No. :	21080-80-8	MDL No. :	MFCD09052462
Formula :	C9H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHKXVJFDESXWFH-UHFFFAOYSA-N
M.W :	184.19	Pubchem ID :	16779961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.95
TPSA :	60.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
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) :	1.54
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	18.1 mg/ml ; 0.0982 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	5.62 mg/ml ; 0.0305 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	10.1 mg/ml ; 0.0546 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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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