(Z)-2-Cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide

Introduction

CAS No. :	163451-81-8	MDL No. :	MFCD00910058
Formula :	C12H9F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTNUDOFZCWSZMS-YFHOEESVSA-N
M.W :	270.21	Pubchem ID :	54684141
Synonyms :	A77 1726;Flucyamide;SU 20;HMR-1726	Chemical Name :	(Z)-2-Cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.02
TPSA :	73.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.077 mg/ml ; 0.000285 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.00895 mg/ml ; 0.0000331 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.144 mg/ml ; 0.000533 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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