3-(2-Methoxyphenoxy)propane-1,2-diol

Introduction

CAS No. :	93-14-1	MDL No. :	MFCD00016873
Formula :	C10H14O4	Boiling Point :	-
Linear Structure Formula :	HOCH2CH(OH)CH2O(C6H4OCH3)	InChI Key :	HSRJKNPTNIJEKV-UHFFFAOYSA-N
M.W :	198.22	Pubchem ID :	3516
Synonyms :	Guaiacol glyceryl ether;Guaiphenesin;Scott Tussin;Methphenoxydiol;XL90;SL 90;NSC 62112;MY-301;Glycerol guaiacolate	Chemical Name :	3-(2-Methoxyphenoxy)propane-1,2-diol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.36
TPSA :	58.92 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.32 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-2.23
Solubility :	1.16 mg/ml ; 0.00588 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.09 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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

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