2-(2-Methyl-1,3-dioxolan-2-yl)ethanamine

Introduction

CAS No. :	62240-37-3	MDL No. :	MFCD09923503
Formula :	C6H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVVWCRQQBUQLMZ-UHFFFAOYSA-N
M.W :	131.17	Pubchem ID :	10942456
Synonyms :		Chemical Name :	2-(2-Methyl-1,3-dioxolan-2-yl)ethanamine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.76
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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	85.2 mg/ml ; 0.65 mol/l
Class :	Very soluble
Log S (Ali) :	0.06
Solubility :	152.0 mg/ml ; 1.16 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	13.7 mg/ml ; 0.104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H412	Packing Group:	N/A
GHS Pictogram:

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