Ethyl 2-chloroacetoacetate

Introduction

CAS No. :	609-15-4	MDL No. :	MFCD00009141
Formula :	C6H9ClO3	Boiling Point :	-
Linear Structure Formula :	C5H6O2HClOCH2	InChI Key :	RDULEYWUGKOCMR-UHFFFAOYSA-N
M.W :	164.59	Pubchem ID :	11858
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.24
TPSA :	43.37 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	8.96 mg/ml ; 0.0544 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.51 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	7.3 mg/ml ; 0.0444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P280-P305+P351+P338	UN#:	2920
Hazard Statements:	H225-H302-H315-H318-H335-H412	Packing Group:	Ⅱ
GHS Pictogram:

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