(1S,2S,3R,4R)-3-((S)-1-Acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid trih

Introduction

CAS No. :	1041434-82-5	MDL No. :	MFCD22417093
Formula :	C15H34N4O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFUCJKFZFXNIGB-ZBBHRWOZSA-N
M.W :	382.45	Pubchem ID :	11954371
Synonyms :	RWJ 270201 trihydrate;BCX 1812 trihydrate;S-021812;RWJ-270201;BCX-1812	Chemical Name :	(1S,2S,3R,4R)-3-((S)-1-Acetamido-2-ethylbutyl)-4-guanidino-2-hydroxycyclopentanecarboxylic acid trihydrate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	9.0
Molar Refractivity :	96.28
TPSA :	176.22 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) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	-1.02
Log Po/w (WLOGP) :	-0.33
Log Po/w (MLOGP) :	-2.3
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	-0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	40.5 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-2.19
Solubility :	2.45 mg/ml ; 0.00641 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	40.6 mg/ml ; 0.106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.53

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine