Ethyl 2,2-dichloro-3-oxobutanoate

Introduction

CAS No. :	6134-66-3	MDL No. :	MFCD00129136
Formula :	C6H8Cl2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BLLMZKROLCVGEC-UHFFFAOYSA-N
M.W :	199.03	Pubchem ID :	80217
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	42.07
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	3.16 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-2.09
Solubility :	1.61 mg/ml ; 0.00811 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.07 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P210-P273-P280-P305+P351+P338-P310	UN#:	2920
Hazard Statements:	H225-H302-H314-H335-H412	Packing Group:	Ⅱ
GHS Pictogram:

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