5-(1-((2-(4-Cyclopropylpiperazin-1-yl)pyridin-4-yl)methyl)-5-methyl-1H-pyrazol-3-yl)-3-(4-(trifluoro

Introduction

CAS No. :	1227158-85-1	MDL No. :	MFCD28143915
Formula :	C26H26F3N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDJNNOJINJAXPV-UHFFFAOYSA-N
M.W :	525.53	Pubchem ID :	67377767
Synonyms :		Chemical Name :	5-(1-((2-(4-Cyclopropylpiperazin-1-yl)pyridin-4-yl)methyl)-5-methyl-1H-pyrazol-3-yl)-3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazole

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	139.91
TPSA :	85.34 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.58
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	4.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.98
Solubility :	0.000544 mg/ml ; 0.00000104 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.000287 mg/ml ; 0.000000547 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.65
Solubility :	0.0000118 mg/ml ; 0.0000000224 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.46

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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