2-(5-Ethylpyridin-2-yl)ethanol

Introduction

CAS No. :	5223-06-3	MDL No. :	MFCD00129040
Formula :	C9H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OUJMXIPHUCDRAS-UHFFFAOYSA-N
M.W :	151.21	Pubchem ID :	78894
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.94
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.53 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	4.22 mg/ml ; 0.0279 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.14 mg/ml ; 0.000927 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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