N2-(1H-Indazol-5-yl)-N6-methyl-3-nitropyridine-2,6-diamine

Introduction

CAS No. :	342639-96-7	MDL No. :	MFCD30182306
Formula :	C13H12N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDJJEQIMIJJCLL-UHFFFAOYSA-N
M.W :	284.27	Pubchem ID :	69894253
Synonyms :		Chemical Name :	N2-(1H-Indazol-5-yl)-N6-methyl-3-nitropyridine-2,6-diamine

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	81.56
TPSA :	111.45 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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0456 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-5.07
Solubility :	0.00244 mg/ml ; 0.00000857 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00339 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.89

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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