Methyl 2-chloro-2-oxoacetate

Introduction

CAS No. :	5781-53-3	MDL No. :	MFCD00000705
Formula :	C3H3ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZXUQEPZWVQIOJE-UHFFFAOYSA-N
M.W :	122.51	Pubchem ID :	79846
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	22.82
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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	0.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	8.97 mg/ml ; 0.0732 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	3.36 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	41.0 mg/ml ; 0.335 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2920
Hazard Statements:	H226-H314	Packing Group:	Ⅱ
GHS Pictogram:

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