2-(Allyl(methyl)amino)ethanol

Introduction

CAS No. :	31969-04-7	MDL No. :	MFCD01961264
Formula :	C6H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZONBMWRPZHKNBV-UHFFFAOYSA-N
M.W :	115.17	Pubchem ID :	3780678
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.54
TPSA :	23.47 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	42.9 mg/ml ; 0.373 mol/l
Class :	Very soluble
Log S (Ali) :	-0.27
Solubility :	61.5 mg/ml ; 0.534 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	26.8 mg/ml ; 0.233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Danger	Class:	3,6.1,8
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	3286
Hazard Statements:	H225-H302-H311+H331-H314-H402	Packing Group:	Ⅱ
GHS Pictogram:

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