5-Methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide

Introduction

CAS No. :	75706-12-6	MDL No. :	MFCD00867593
Formula :	C12H9F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VHOGYURTWQBHIL-UHFFFAOYSA-N
M.W :	270.21	Pubchem ID :	3899
Synonyms :	SU101;HWA486;Leflunomide, Arava, Leflunomidum, HWA-486;HW 486;Arava;RS-34821	Chemical Name :	5-Methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.69
TPSA :	55.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.153 mg/ml ; 0.000564 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.138 mg/ml ; 0.00051 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00252 mg/ml ; 0.00000933 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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