Calcium 4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoat

Introduction

CAS No. :	1369773-39-6	MDL No. :	MFCD28137893
Formula :	C48H56CaN2O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDLCKLBRBPYKQS-OXXXZDCLSA-L
M.W :	861.04	Pubchem ID :	92045585
Synonyms :	AHU-377 hemicalcium salt;AHU377 (calcium salt);Sacubitril	Chemical Name :	Calcium 4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoate

Physicochemical Properties

Num. heavy atoms :	61
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.38
Num. rotatable bonds :	26
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	227.67
TPSA :	191.06 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-41.89
Log Po/w (XLOGP3) :	7.48
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	4.22
Log Po/w (SILICOS-IT) :	4.73
Consensus Log Po/w :	-4.09

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.47
Solubility :	0.00000294 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.33
Solubility :	0.0000000041 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-6.79
Solubility :	0.000141 mg/ml ; 0.000000164 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.4

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P301+P310+P330	UN#:	2811
Hazard Statements:	H301-H400	Packing Group:	Ⅲ
GHS Pictogram:

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