2-Chloro-N,N-dimethylacetamide

Introduction

CAS No. :	2675-89-0	MDL No. :	MFCD00039360
Formula :	C4H8ClNO	Boiling Point :	-
Linear Structure Formula :	ClCH2CON(CH3)2	InChI Key :	XBPPLECAZBTMMK-UHFFFAOYSA-N
M.W :	121.57	Pubchem ID :	75886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.23
TPSA :	20.31 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	25.3 mg/ml ; 0.208 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	55.5 mg/ml ; 0.456 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	14.9 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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