rel-2-((1R,3r,5S)-3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazol-4-yl)methoxy)-8-azabicycl

Introduction

CAS No. :	1383816-29-2	MDL No. :	MFCD31693060
Formula :	C29H25F4N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYLOOGHLKSNNEK-JWTNVVGKSA-N
M.W :	603.58	Pubchem ID :	121418176
Synonyms :	LJN452	Chemical Name :	rel-2-((1R,3r,5S)-3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazol-4-yl)methoxy)-8-azabicyclo[3.2.1]octan-8-yl)-4-fluorobenzo[d]thiazole-6-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.41
Num. rotatable bonds :	9
Num. H-bond acceptors :	11.0
Num. H-bond donors :	1.0
Molar Refractivity :	148.51
TPSA :	126.16 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.42
Log Po/w (XLOGP3) :	6.85
Log Po/w (WLOGP) :	8.37
Log Po/w (MLOGP) :	3.72
Log Po/w (SILICOS-IT) :	6.47
Consensus Log Po/w :	5.97

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.66
Solubility :	0.0000133 mg/ml ; 0.0000000221 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.31
Solubility :	0.000000296 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.15
Solubility :	0.0000043 mg/ml ; 0.0000000071 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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