Ethyl 4-chloro-3-oxobutanoate

Introduction

CAS No. :	638-07-3	MDL No. :	MFCD00000939
Formula :	C6H9ClO3	Boiling Point :	-
Linear Structure Formula :	C2H5OOCCH2C(O)CH2Cl	InChI Key :	OHLRLMWUFVDREV-UHFFFAOYSA-N
M.W :	164.59	Pubchem ID :	69484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.35
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) :	-1.08
Solubility :	13.7 mg/ml ; 0.0835 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	7.11 mg/ml ; 0.0432 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.09 mg/ml ; 0.0187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338-P310	UN#:	2922
Hazard Statements:	H301-H314	Packing Group:	Ⅱ
GHS Pictogram:

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