(E)-3-(3-(3,5-Bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(pyrimidin-5-yl)acrylamide

Introduction

CAS No. :	1642300-52-4	MDL No. :	MFCD30489739
Formula :	C17H10F6N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFBAVWVBLRIWHM-AWNIVKPZSA-N
M.W :	428.29	Pubchem ID :	86345880
Synonyms :	KPT-8602;ONO-7706，ATG-016;eltanexor [INN];Eltanexor [WHO-DD];ELTANEXOR [USAN]	Chemical Name :	(E)-3-(3-(3,5-Bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(pyrimidin-5-yl)acrylamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	11.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.43
TPSA :	99.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	5.45
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.036 mg/ml ; 0.0000842 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.21
Solubility :	0.0267 mg/ml ; 0.0000623 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000903 mg/ml ; 0.00000211 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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