(R)-Methyl 2-(4-hydroxyphenoxy)propanoate

Introduction

CAS No. :	96562-58-2	MDL No. :	MFCD00274087
Formula :	C10H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUYSCNGPNOYZMC-SSDOTTSWSA-N
M.W :	196.20	Pubchem ID :	2733752
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.66
TPSA :	55.76 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.03 mg/ml ; 0.00523 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.437 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.64 mg/ml ; 0.00834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P273-P280-P305+P351+P338+P310-P501	UN#:	N/A
Hazard Statements:	H318-H412	Packing Group:	N/A
GHS Pictogram:

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