(S)-6-Amino-2-((tert-butoxycarbonyl)amino)hexanoic acid

Introduction

CAS No. :	13734-28-6	MDL No. :	MFCD00038203
Formula :	C11H22N2O4	Boiling Point :	-
Linear Structure Formula :	NH2(CH2)4CH(NHCO2C(CH3)3)CO2H	InChI Key :	DQUHYEDEGRNAFO-QMMMGPOBSA-N
M.W :	246.30	Pubchem ID :	2733284
Synonyms :		Chemical Name :	(S)-6-Amino-2-((tert-butoxycarbonyl)amino)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.98
TPSA :	101.65 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) :	-8.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	-1.59
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.23
Solubility :	417.0 mg/ml ; 1.69 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.04
Solubility :	227.0 mg/ml ; 0.921 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	7.44 mg/ml ; 0.0302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.89

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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