(R)-N1-((S)-1-(((S)-1-((2-Aminoethyl)amino)-1-oxopropan-2-yl)amino)-3-(naphthalen-2-yl)-1-oxopropan-

Introduction

CAS No. :	163847-77-6	MDL No. :	MFCD02684280
Formula :	C26H37N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AWNBSWDIOCXWJW-WTOYTKOKSA-N
M.W :	499.60	Pubchem ID :	10458621
Synonyms :		Chemical Name :	(R)-N1-((S)-1-(((S)-1-((2-Aminoethyl)amino)-1-oxopropan-2-yl)amino)-3-(naphthalen-2-yl)-1-oxopropan-2-yl)-N4-hydroxy-2-isobutylsuccinamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.46
Num. rotatable bonds :	17
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	136.46
TPSA :	162.65 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.79

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.671 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-4.37
Solubility :	0.0214 mg/ml ; 0.0000429 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.34
Solubility :	0.000227 mg/ml ; 0.000000454 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.46

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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