(R)-Ethyl 2-amino-2-phenylacetate hydrochloride

Introduction

CAS No. :	17609-48-2	MDL No. :	MFCD00052005
Formula :	C10H14ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FNNXQLSKQSVNLL-SBSPUUFOSA-N
M.W :	215.68	Pubchem ID :	20833765
Synonyms :		Chemical Name :	(R)-Ethyl 2-amino-2-phenylacetate hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
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 :	56.79
TPSA :	52.32 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.63 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.343 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.586 mg/ml ; 0.00272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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

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