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

Introduction

CAS No. :	885520-03-6	MDL No. :	MFCD07378942
Formula :	C9H5N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QRFXWXSZQDFFJF-UHFFFAOYSA-N
M.W :	187.16	Pubchem ID :	24728742
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	47.77
TPSA :	89.77 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.41 mg/ml ; 0.00755 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.461 mg/ml ; 0.00246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.795 mg/ml ; 0.00425 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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