6-Chloro-2-(trifluoromethyl)pyridin-3-amine

Introduction

CAS No. :	117519-13-8	MDL No. :	MFCD18261523
Formula :	C6H4ClF3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ULXYUOTTYMRQIB-UHFFFAOYSA-N
M.W :	196.56	Pubchem ID :	14277711
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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.436 mg/ml ; 0.00222 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.628 mg/ml ; 0.00319 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	3259
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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