2-((2S,5R,8S,11S)-8-(4-Aminobutyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-

Introduction

CAS No. :	500577-51-5	MDL No. :	MFCD20488083
Formula :	C29H42F3N9O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHCQIPJAWCYHFT-HXSCNMCGSA-N
M.W :	717.69	Pubchem ID :	91759592
Synonyms :	Cyclo	Chemical Name :	2-((2S,5R,8S,11S)-8-(4-Aminobutyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid Trifluoroacetate (1:1)

Physicochemical Properties

Num. heavy atoms :	50
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.52
Num. rotatable bonds :	14
Num. H-bond acceptors :	14.0
Num. H-bond donors :	11.0
Molar Refractivity :	187.29
TPSA :	308.02 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) :	-13.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.52
Log Po/w (XLOGP3) :	-3.38
Log Po/w (WLOGP) :	-2.84
Log Po/w (MLOGP) :	-2.32
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	-1.99

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	33.9 mg/ml ; 0.0473 mol/l
Class :	Very soluble
Log S (Ali) :	-2.51
Solubility :	2.21 mg/ml ; 0.00307 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.1
Solubility :	0.000571 mg/ml ; 0.000000796 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.94

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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