22483-09-6|2,2-Dimethoxyethanamine

Introduction

CAS No. :	22483-09-6	MDL No. :	MFCD00008135
Formula :	C4H11NO2	Boiling Point :	-
Linear Structure Formula :	H2NCH2CH(OCH3)2	InChI Key :	QKWWDTYDYOFRJL-UHFFFAOYSA-N
M.W :	105.14	Pubchem ID :	89728
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.22
TPSA :	44.48 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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	-0.85
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	-0.59
Consensus Log Po/w :	-0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.24
Solubility :	183.0 mg/ml ; 1.74 mol/l
Class :	Highly soluble
Log S (Ali) :	0.4
Solubility :	262.0 mg/ml ; 2.49 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.16
Solubility :	72.9 mg/ml ; 0.693 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2924
Hazard Statements:	H226-H314	Packing Group:	Ⅲ
GHS Pictogram:

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