7-((1R,2R,3R)-2-(4,4-Difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl)heptanoic acid

Introduction

CAS No. :	136790-76-6	MDL No. :	MFCD20268389
Formula :	C20H32F2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	390.46	Pubchem ID :	-
Synonyms :	SPI-0211;RU-0211	Chemical Name :	7-((1R,2R,3R)-2-(4,4-Difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl)heptanoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	14
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.61
TPSA :	91.67 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	4.92
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0876 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-5.28
Solubility :	0.00203 mg/ml ; 0.00000519 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.01 mg/ml ; 0.0000257 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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