Ethyl (R)-2-hydroxy-4-phenylbutyrate

Introduction

CAS No. :	90315-82-5	MDL No. :	MFCD00077794
Formula :	C12H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJYKSSGYDPNKQS-LLVKDONJSA-N
M.W :	208.25	Pubchem ID :	2733848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.89
TPSA :	46.53 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.82 mg/ml ; 0.00394 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.337 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.141 mg/ml ; 0.000679 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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