(2R,4S)-5-([1,1'-Biphenyl]-4-yl)-4-(3-carboxypropanamido)-2-methylpentanoic acid

Introduction

CAS No. :	149709-44-4	MDL No. :	MFCD00921225
Formula :	C22H25NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOBNVUFHFMVMDB-BEFAXECRSA-N
M.W :	383.44	Pubchem ID :	10430040
Synonyms :	LBQ-657;Desethyl Sacubitril;Sac	Chemical Name :	(2R,4S)-5-([1,1'-Biphenyl]-4-yl)-4-(3-carboxypropanamido)-2-methylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	106.65
TPSA :	103.7 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0714 mg/ml ; 0.000186 mol/l
Class :	Soluble
Log S (Ali) :	-4.89
Solubility :	0.0049 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000763 mg/ml ; 0.00000199 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.23

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P271-P304+P340+P312-P314-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H336-H372	Packing Group:	Ⅲ
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