5-Methoxy-1H-indazole-3-carboxylic acid

Introduction

CAS No. :	90417-53-1	MDL No. :	MFCD03840712
Formula :	C9H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSERHJPLECECPR-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	10375306
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.55
TPSA :	75.21 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.09 mg/ml ; 0.00569 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.526 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.739 mg/ml ; 0.00385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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