Ethyl 2-Chloro-2-(hydroxyimino)acetate

Introduction

CAS No. :	14337-43-0	MDL No. :	MFCD00010209
Formula :	C4H6ClNO3	Boiling Point :	No data available
Linear Structure Formula :	C2H5O2CC(Cl)NOH	InChI Key :	-
M.W :	151.55	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.84
TPSA :	58.89 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.56 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-3.1
Solubility :	0.12 mg/ml ; 0.000791 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	50.4 mg/ml ; 0.333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P280-P284-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P342+P311-P362+P364-P403+P233-P405-P501	UN#:	3335
Hazard Statements:	H315-H318-H334-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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