(S)-2-((tert-Butoxycarbonyl)amino)hexanedioic acid

Introduction

CAS No. :	77302-72-8	MDL No. :	MFCD00063354
Formula :	C11H19NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDTDLMJRZPSKDM-ZETCQYMHSA-N
M.W :	261.27	Pubchem ID :	11173029
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)hexanedioic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.05
TPSA :	112.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	11.6 mg/ml ; 0.0446 mol/l
Class :	Very soluble
Log S (Ali) :	-2.72
Solubility :	0.496 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	37.3 mg/ml ; 0.143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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

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