(R)-2-Methyl-6-nitro-2-((4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1-yl)phenoxy)methyl)-2,3-dihydr

Introduction

CAS No. :	681492-22-8	MDL No. :	MFCD18251539
Formula :	C25H25F3N4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDAOLTSRNUSPPH-XMMPIXPASA-N
M.W :	534.48	Pubchem ID :	6480466
Synonyms :	OPC-67683	Chemical Name :	(R)-2-Methyl-6-nitro-2-((4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1-yl)phenoxy)methyl)-2,3-dihydroimidazo[2,1-b]oxazole

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.4
Num. rotatable bonds :	9
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	134.5
TPSA :	103.8 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	5.63
Log Po/w (WLOGP) :	5.85
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.44
Solubility :	0.000195 mg/ml ; 0.000000365 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.57
Solubility :	0.0000143 mg/ml ; 0.0000000267 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.28
Solubility :	0.000281 mg/ml ; 0.000000526 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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