2-Methoxy-N-methylethanamine

Introduction

CAS No. :	38256-93-8	MDL No. :	MFCD00144829
Formula :	C4H11NO	Boiling Point :	-
Linear Structure Formula :	CH3NHCH2CH2OCH3	InChI Key :	KOHBEDRJXKOYHL-UHFFFAOYSA-N
M.W :	89.14	Pubchem ID :	300977
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.23
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.03
Solubility :	94.6 mg/ml ; 1.06 mol/l
Class :	Highly soluble
Log S (Ali) :	0.37
Solubility :	207.0 mg/ml ; 2.32 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	6.21 mg/ml ; 0.0697 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338-P310-P403+P235-P405	UN#:	2924
Hazard Statements:	H314-H225	Packing Group:	Ⅱ
GHS Pictogram:

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