7-((1R,2R,3R)-3-Hydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl)heptanoic acid

Introduction

CAS No. :	745-65-3	MDL No. :	MFCD00077860
Formula :	C20H34O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMVPRGQOIOIIMI-DWKJAMRDSA-N
M.W :	354.48	Pubchem ID :	5280723
Synonyms :	PGE1;Alprostadil;Liprostin;Muse;Edex	Chemical Name :	7-((1R,2R,3R)-3-Hydroxy-2-((S,E)-3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl)heptanoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	99.96
TPSA :	94.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.226 mg/ml ; 0.000637 mol/l
Class :	Soluble
Log S (Ali) :	-4.86
Solubility :	0.00486 mg/ml ; 0.0000137 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.214 mg/ml ; 0.000603 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.91

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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