(Z)-3-(3-(3,5-Bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-(pyridin-2-yl)acrylohydrazide

Introduction

CAS No. :	1392136-43-4	MDL No. :	MFCD28167840
Formula :	C18H12F6N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OPAKEJZFFCECPN-XQRVVYSFSA-N
M.W :	442.32	Pubchem ID :	71492799
Synonyms :	KPT-335;ATG-527	Chemical Name :	(Z)-3-(3-(3,5-Bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-(pyridin-2-yl)acrylohydrazide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.11
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.28
TPSA :	84.73 Ų

Pharmacokinetics

GI absorption :	None
BBB permeant :	None
P-gp substrate :	None
CYP1A2 inhibitor :	None
CYP2C19 inhibitor :	None
CYP2C9 inhibitor :	None
CYP2D6 inhibitor :	None
CYP3A4 inhibitor :	None
Log Kp (skin permeation) :	None cm/s

Lipophilicity

Log Po/w (iLOGP) :	None
Log Po/w (XLOGP3) :	None
Log Po/w (WLOGP) :	6.0
Log Po/w (MLOGP) :	None
Log Po/w (SILICOS-IT) :	None
Consensus Log Po/w :	None

Druglikeness

Lipinski :	None
Ghose :	None
Veber :	None
Egan :	None
Muegge :	None
Bioavailability Score :	None

Water Solubility

Log S (ESOL) :	None
Solubility :	None mg/ml ; None mol/l
Class :	None
Log S (Ali) :	None
Solubility :	None mg/ml ; None mol/l
Class :	None
Log S (SILICOS-IT) :	None
Solubility :	None mg/ml ; None mol/l
Class :	None

Medicinal Chemistry

PAINS :	None alert
Brenk :	None alert
Leadlikeness :	None
Synthetic accessibility :	None

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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