5-(5-Methyl-1-(3-(4-(methylsulfonyl)piperidin-1-yl)benzyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromet

Introduction

CAS No. :	1570496-34-2	MDL No. :	MFCD30489429
Formula :	C25H25F3N6O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWJWNWZJUYCGKV-UHFFFAOYSA-N
M.W :	562.56	Pubchem ID :	86711931
Synonyms :	IACS-10759	Chemical Name :	5-(5-Methyl-1-(3-(4-(methylsulfonyl)piperidin-1-yl)benzyl)-1H-1,2,4-triazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	139.37
TPSA :	124.62 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.85
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	6.22
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.25
Solubility :	0.000318 mg/ml ; 0.000000565 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.16
Solubility :	0.000039 mg/ml ; 0.0000000693 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.03
Solubility :	0.00000526 mg/ml ; 0.0000000094 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.43

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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