67442-07-3|2-Chloro-N-methoxy-N-methylacetamide

Introduction

CAS No. :	67442-07-3	MDL No. :	MFCD00134232
Formula :	C4H8ClNO2	Boiling Point :	No data available
Linear Structure Formula :	ClCH2CONCH3OCH3	InChI Key :	SCOJKGRNQDKFRP-UHFFFAOYSA-N
M.W :	137.56	Pubchem ID :	2734716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.32
TPSA :	29.54 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	25.0 mg/ml ; 0.182 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	36.5 mg/ml ; 0.265 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	29.3 mg/ml ; 0.213 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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