(S)-Ethyl 2-amino-6-((tert-butoxycarbonyl)amino)hexanoate hydrochloride

Introduction

CAS No. :	122456-82-0	MDL No. :	MFCD23140990
Formula :	C13H27ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCOLDMVDYLWBST-PPHPATTJSA-N
M.W :	310.82	Pubchem ID :	18639216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.08
TPSA :	90.65 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	1.2 mg/ml ; 0.00385 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0596 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.744 mg/ml ; 0.00239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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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