Sodium (2S,4S)-4-cyclohexyl-1-(2-((R)-((S)-2-methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphory

Introduction

CAS No. :	88889-14-9	MDL No. :	MFCD00865785
Formula :	C30H45NNaO7P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	585.64	Pubchem ID :	-
Synonyms :	SQ28555;Fosinopril (sodium salt);Squibb Brand of Fosinopril Sodium;Sodium, Fosinopril;Tensocardil;Tenso Stop;Fosinil;Dynacil;Staril;Monopril	Chemical Name :	Sodium (2S,4S)-4-cyclohexyl-1-(2-((R)-((S)-2-methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphoryl)acetyl)pyrrolidine-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	16
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	155.62
TPSA :	122.85 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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.31
Log Po/w (XLOGP3) :	6.24
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	4.76
Consensus Log Po/w :	1.88

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.46
Solubility :	0.000204 mg/ml ; 0.000000349 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.61
Solubility :	0.00000145 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.02
Solubility :	0.000559 mg/ml ; 0.000000955 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.05

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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