(Z)-Isopropyl 7-((1R,2R,3R,5S)-2-((E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)

Introduction

CAS No. :	209860-87-7	MDL No. :	MFCD08062150
Formula :	C25H34F2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSNODXPBBALQOF-VEJSHDCNSA-N
M.W :	452.53	Pubchem ID :	9868491
Synonyms :	AFP-168;MK2452;AFP-168, AFP-168, AFP-168, MK-2452, MK2452, MK 2452, Saflutan, Taflotan, Tapros, Zioptan	Chemical Name :	(Z)-Isopropyl 7-((1R,2R,3R,5S)-2-((E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	13
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.15
TPSA :	75.99 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 :	Yes
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.44
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	5.13
Consensus Log Po/w :	4.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00819 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.79
Solubility :	0.000742 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.0102 mg/ml ; 0.0000224 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.79

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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