(S)-2-(2-Bromophenyl)-2-((tert-butoxycarbonyl)amino)acetic acid

Introduction

CAS No. :	1228547-87-2	MDL No. :	MFCD07371725
Formula :	C13H16BrNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XAAGWHKTRALRLO-JTQLQIEISA-N
M.W :	330.17	Pubchem ID :	33679268
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.24
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0913 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0229 mg/ml ; 0.0000693 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0837 mg/ml ; 0.000254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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