6-(Trifluoromethyl)picolinamide

Introduction

CAS No. :	22245-84-7	MDL No. :	MFCD02180820
Formula :	C7H5F3N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XSMRRJXIDVNINP-UHFFFAOYSA-N
M.W :	190.12	Pubchem ID :	3480125
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.71 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.43 mg/ml ; 0.018 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 :	1.45

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338-P280	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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