(S)-Ethyl 2-hydroxy-2-phenylacetate

Introduction

CAS No. :	13704-09-1	MDL No. :	MFCD00064249
Formula :	C10H12O3	Boiling Point :	-
Linear Structure Formula :	COCO2C2H5C6H5H2	InChI Key :	SAXHIDRUJXPDOD-VIFPVBQESA-N
M.W :	180.20	Pubchem ID :	6951557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.28
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.6
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) :	-2.0
Solubility :	1.81 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.38 mg/ml ; 0.00766 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.803 mg/ml ; 0.00446 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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