444731-73-1|2,3-Dimethyl-6-nitro-2H-indazole

Introduction

CAS No. :	444731-73-1	MDL No. :	MFCD10703326
Formula :	C9H9N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JHGRUPGVUMAQQU-UHFFFAOYSA-N
M.W :	191.19	Pubchem ID :	10465149
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.78
TPSA :	63.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.516 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.336 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.09 mg/ml ; 0.0057 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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