(S)-6-(Benzyloxy)-3-((tert-butoxycarbonyl)amino)-6-oxohexanoic acid

Introduction

CAS No. :	218943-30-7	MDL No. :	MFCD01862936
Formula :	C18H25NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	351.39	Pubchem ID :	-
Synonyms :		Chemical Name :	(S)-6-(Benzyloxy)-3-((tert-butoxycarbonyl)amino)-6-oxohexanoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.86
TPSA :	101.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.595 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.04 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0321 mg/ml ; 0.0000914 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.36

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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