Sodium (Z)-rel-7-((1R,2R,3R,5S)-2-((R,E)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycy

Introduction

CAS No. :	55028-72-3	MDL No. :	MFCD00132875
Formula :	C22H28ClNaO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	446.90	Pubchem ID :	-
Synonyms :	ICI 80996 sodium salt;(±)-Cloprostenol (sodium salt);Estrumate.;Estroplan;DL-Cloprostenol sodium;ICI 80996	Chemical Name :	Sodium (Z)-rel-7-((1R,2R,3R,5S)-2-((R,E)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	110.3
TPSA :	110.05 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.01
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0849 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (Ali) :	-4.64
Solubility :	0.0102 mg/ml ; 0.0000227 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.427 mg/ml ; 0.000955 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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