152626-75-0 6-Methoxy-5-nitro-1H-indazole

Introduction

CAS No. :	152626-75-0	MDL No. :	MFCD11007881
Formula :	C8H7N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QULAONDBWZZTOI-UHFFFAOYSA-N
M.W :	193.16	Pubchem ID :	15278630
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.41
TPSA :	83.73 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.13 mg/ml ; 0.00586 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.376 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.729 mg/ml ; 0.00378 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-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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