(3aR,4R,5R,6aS)-4-((E)-3,3-Difluoro-4-phenoxybut-1-en-1-yl)-5-hydroxyhexahydro-2H-cyclopenta[b]furan

Introduction

CAS No. :	209861-01-8	MDL No. :	MFCD09833710
Formula :	C17H18F2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJHMQXMERUQDSR-BNBDNKSYSA-N
M.W :	324.32	Pubchem ID :	15479273
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.89
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.157 mg/ml ; 0.000485 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.142 mg/ml ; 0.000439 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.167 mg/ml ; 0.000516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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