5-Nitro-1H-indazol-6-ol

Introduction

CAS No. :	1082041-56-2	MDL No. :	MFCD11007883
Formula :	C7H5N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OIJDAJASYWQSPS-UHFFFAOYSA-N
M.W :	179.13	Pubchem ID :	86280258
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 :	2.0
Molar Refractivity :	46.94
TPSA :	94.73 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	-0.64
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.726 mg/ml ; 0.00405 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.118 mg/ml ; 0.000661 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.44 mg/ml ; 0.0192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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