(1-Ethyl-1H-imidazol-5-yl)methanol

Introduction

CAS No. :	215872-62-1	MDL No. :	MFCD04114647
Formula :	C6H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRNCAMZAPFINSG-UHFFFAOYSA-N
M.W :	126.16	Pubchem ID :	22988641
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.42
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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	34.7 mg/ml ; 0.275 mol/l
Class :	Very soluble
Log S (Ali) :	0.21
Solubility :	205.0 mg/ml ; 1.62 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	12.9 mg/ml ; 0.102 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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