2-Phenoxyethanol

Introduction

CAS No. :	122-99-6	MDL No. :	MFCD00002857
Formula :	C8H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCDWFXQBSFUVSP-UHFFFAOYSA-N
M.W :	138.16	Pubchem ID :	31236
Synonyms :		Chemical Name :	2-Phenoxyethanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.9
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	2.93 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	5.85 mg/ml ; 0.0423 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.627 mg/ml ; 0.00454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P301+P312+P330-P304+P340+P312-P305+P351+P338+P310-P403+P233-P405	UN#:	N/A
Hazard Statements:	H302-H318-H335-H336	Packing Group:	N/A
GHS Pictogram:

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