2-(((1R,2R,3aS,9aS)-2-Hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphtha

Introduction

CAS No. :	289480-64-4	MDL No. :
Formula :	C23H33NaO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	412.49	Pubchem ID :	-
Synonyms :	UT-15 sodium;UT-15;Trevyent;Tyvaso;Orenitram;Remodulin	Chemical Name :	2-(((1R,2R,3aS,9aS)-2-Hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl)oxy)acetic acid, sodium salt

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	108.09
TPSA :	89.82 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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.32
Log Po/w (XLOGP3) :	4.5
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	4.09
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00776 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.11
Solubility :	0.000322 mg/ml ; 0.000000782 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.0109 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.67

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P202-P201-P264-P280-P308+P313-P362+P364-P301+P310+P330-P302+P352+P312-P405	UN#:	2811
Hazard Statements:	H301-H311-H331-H361	Packing Group:	Ⅲ
GHS Pictogram:

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