6-Chloro-3-nitro-5-(trifluoromethyl)pyridin-2-amine

Introduction

CAS No. :	111928-64-4	MDL No. :	MFCD27987148
Formula :	C6H3ClF3N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVUDDAXTJZAQQM-UHFFFAOYSA-N
M.W :	241.56	Pubchem ID :	14126938
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	47.48
TPSA :	84.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.145 mg/ml ; 0.0006 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0166 mg/ml ; 0.0000686 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.671 mg/ml ; 0.00278 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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