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

Introduction

CAS No. :	893444-21-8	MDL No. :	MFCD11847683
Formula :	C6H4F3N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSMYCFONKCAXBB-UHFFFAOYSA-N
M.W :	207.11	Pubchem ID :	53404040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.47
TPSA :	84.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.746 mg/ml ; 0.0036 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.131 mg/ml ; 0.000633 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.38 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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