6-(Trifluoromethyl)picolinimidamide hydrochloride

Introduction

CAS No. :	264884-49-3	MDL No. :	MFCD00662774
Formula :	C7H7ClF3N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BAMQEGGOZPSBEX-UHFFFAOYSA-N
M.W :	225.60	Pubchem ID :	53484995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.47
TPSA :	62.76 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.564 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.35 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.507 mg/ml ; 0.00225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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