4-(Trifluoromethyl)nicotinamide

Introduction

CAS No. :	158062-71-6	MDL No. :	MFCD00126658
Formula :	C7H5F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUIWZYBJXUPIKF-UHFFFAOYSA-N
M.W :	190.12	Pubchem ID :	2782643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.33
TPSA :	55.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.64 mg/ml ; 0.0244 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	8.3 mg/ml ; 0.0437 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.597 mg/ml ; 0.00314 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

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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