Methyl 2-methyl-6-nitro-2H-indazole-3-carboxylate

Introduction

CAS No. :	1058740-89-8	MDL No. :	MFCD32069580
Formula :	C10H9N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	STBOFTOCJWQHMR-UHFFFAOYSA-N
M.W :	235.20	Pubchem ID :	59334978
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.1
TPSA :	89.94 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.755 mg/ml ; 0.00321 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.191 mg/ml ; 0.000813 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.72 mg/ml ; 0.0116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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