2-Amino-3-chloro-5-(trifluoromethyl)pyridine

Introduction

CAS No. :	79456-26-1	MDL No. :	MFCD00042154
Formula :	C6H4ClF3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXNPZQIRDCDLJD-UHFFFAOYSA-N
M.W :	196.56	Pubchem ID :	607248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	38.65
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.455 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.675 mg/ml ; 0.00343 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.132 mg/ml ; 0.000673 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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