(S)-5-Amino-2-((S)-2-(((benzyloxy)carbonyl)amino)propanamido)-5-oxopentanoic acid

Introduction

CAS No. :	21467-17-4	MDL No. :	MFCD00155524
Formula :	C16H21N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJZNKZNHXJQTEU-JQWIXIFHSA-N
M.W :	351.35	Pubchem ID :	14534789
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	86.83
TPSA :	147.82 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	13.5 mg/ml ; 0.0383 mol/l
Class :	Very soluble
Log S (Ali) :	-2.68
Solubility :	0.741 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.609 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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