1-((2-Hydroxyethyl)amino)propan-2-ol

Introduction

CAS No. :	6579-55-1	MDL No. :	MFCD00021892
Formula :	C5H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GBAXGHVGQJHFQL-UHFFFAOYSA-N
M.W :	119.16	Pubchem ID :	98177
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	31.27
TPSA :	52.49 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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	-1.14
Log Po/w (WLOGP) :	-1.05
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-0.46
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) :	0.4
Solubility :	302.0 mg/ml ; 2.53 mol/l
Class :	Highly soluble
Log S (Ali) :	0.53
Solubility :	403.0 mg/ml ; 3.38 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.38
Solubility :	49.4 mg/ml ; 0.415 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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