(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl distearate

Introduction

CAS No. :	1069-79-0	MDL No. :	MFCD00036777
Formula :	C41H82NO8P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVNGJLRDBYCPGB-LDLOPFEMSA-N
M.W :	748.07	Pubchem ID :	447078
Synonyms :	1,2-Distearoyl-sn-glycero-3-phosphorylethanolamine;DSPE;1,2-Distearoyl-sn-glycero-3-Phosphoethanolamine 1,2-DSPE	Chemical Name :	(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl distearate

Physicochemical Properties

Num. heavy atoms :	51
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.95
Num. rotatable bonds :	43
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	216.47
TPSA :	144.19 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) :	-2.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	9.22
Log Po/w (XLOGP3) :	12.43
Log Po/w (WLOGP) :	12.06
Log Po/w (MLOGP) :	5.67
Log Po/w (SILICOS-IT) :	13.06
Consensus Log Po/w :	10.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.47
Solubility :	0.000000253 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-15.48
Solubility :	0.0 mg/ml ; 3.33e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.7
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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