2-(1H-Imidazol-1-yl)ethanol

Introduction

CAS No. :	1615-14-1	MDL No. :	MFCD00209980
Formula :	C5H8N2O	Boiling Point :	-
Linear Structure Formula :	C3H3N2C2H4OH	InChI Key :	AMSDWLOANMAILF-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	74168
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.46
TPSA :	38.05 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) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	-0.75
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	-0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.39
Solubility :	45.3 mg/ml ; 0.404 mol/l
Class :	Very soluble
Log S (Ali) :	0.43
Solubility :	300.0 mg/ml ; 2.68 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	29.2 mg/ml ; 0.261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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