(E)-4-((4-(4-(1H-1,2,3-Triazol-1-yl)butyl)phenoxy)methyl)-2-(4-(trifluoromethyl)styryl)oxazole

Introduction

CAS No. :	366017-09-6	MDL No. :	MFCD09954135
Formula :	C25H23F3N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTFBIUXIQYRUNT-MDWZMJQESA-N
M.W :	468.47	Pubchem ID :	6444692
Synonyms :	TAK-165	Chemical Name :	(E)-4-((4-(4-(1H-1,2,3-Triazol-1-yl)butyl)phenoxy)methyl)-2-(4-(trifluoromethyl)styryl)oxazole

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.24
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	121.6
TPSA :	65.97 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.41
Log Po/w (XLOGP3) :	5.4
Log Po/w (WLOGP) :	6.84
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	5.92
Consensus Log Po/w :	5.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.9
Solubility :	0.000591 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.54
Solubility :	0.000135 mg/ml ; 0.000000288 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.03
Solubility :	0.00000044 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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