Methyl 2-chloroacetoacetate

Introduction

CAS No. :	4755-81-1	MDL No. :	MFCD00008757
Formula :	C5H7ClO3	Boiling Point :	No data available
Linear Structure Formula :	CH3COCHClCOOCH3	InChI Key :	GYQRIAVRKLRQKP-UHFFFAOYSA-N
M.W :	150.56	Pubchem ID :	107332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.43
TPSA :	43.37 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.71

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 :	14.7 mg/ml ; 0.0977 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	9.99 mg/ml ; 0.0664 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	17.3 mg/ml ; 0.115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	1760
Hazard Statements:	H314-H227	Packing Group:	Ⅲ
GHS Pictogram:

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