N-((4-(4-Phenylthiazol-2-yl)tetrahydro-2H-pyran-4-yl)methyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-

Introduction

CAS No. :	1314890-29-3	MDL No. :	MFCD26522023
Formula :	C25H21F3N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HORXBWNTEDOVKN-UHFFFAOYSA-N
M.W :	514.52	Pubchem ID :	53344908
Synonyms :		Chemical Name :	N-((4-(4-Phenylthiazol-2-yl)tetrahydro-2H-pyran-4-yl)methyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.28
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	126.22
TPSA :	118.38 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.03
Log Po/w (XLOGP3) :	4.83
Log Po/w (WLOGP) :	6.51
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	6.49
Consensus Log Po/w :	4.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.0
Solubility :	0.000518 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.05
Solubility :	0.0000459 mg/ml ; 0.0000000893 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.53
Solubility :	0.000000153 mg/ml ; 0.0000000003 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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