2-Amino-4-(trifluoromethyl)pyridine

Introduction

CAS No. :	106447-97-6	MDL No. :	MFCD00077455
Formula :	C6H5F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWGBXAQMUBGGKQ-UHFFFAOYSA-N
M.W :	162.11	Pubchem ID :	2778315
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.64
TPSA :	38.91 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.22 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	5.26 mg/ml ; 0.0324 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.465 mg/ml ; 0.00287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P262-P280-P301+P310-P304+P340-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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