(S)-tert-Butyl 2-amino-2-phenylacetate

Introduction

CAS No. :	53934-78-4	MDL No. :	MFCD00238136
Formula :	C12H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJLYKRGXTOVWFL-JTQLQIEISA-N
M.W :	207.27	Pubchem ID :	7016394
Synonyms :		Chemical Name :	(S)-tert-Butyl 2-amino-2-phenylacetate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.47
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.931 mg/ml ; 0.00449 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.507 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.211 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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