(S)-tert-Butyl 6-amino-2-((tert-butoxycarbonyl)amino)hexanoate

Introduction

CAS No. :	7750-42-7	MDL No. :	MFCD28963513
Formula :	C15H30N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVUBESNUUMLEHL-NSHDSACASA-N
M.W :	302.41	Pubchem ID :	10470194
Synonyms :		Chemical Name :	(S)-tert-Butyl 6-amino-2-((tert-butoxycarbonyl)amino)hexanoate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.76
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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.7 mg/ml ; 0.00564 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0892 mg/ml ; 0.000295 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.284 mg/ml ; 0.000938 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

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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