6-Nitro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Introduction

CAS No. :	31040-15-0	MDL No. :	MFCD17014844
Formula :	C6H5N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPFDCZNFMJEQCU-UHFFFAOYSA-N
M.W :	179.14	Pubchem ID :	21820832
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.21
TPSA :	102.03 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-2.4
Consensus Log Po/w :	-0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.14 mg/ml ; 0.0287 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	2.09 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	33.1 mg/ml ; 0.185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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