3-Oxo-2,3-dihydro-1H-indazole-5-carboxylic acid

Introduction

CAS No. :	787580-93-2	MDL No. :	MFCD07781586
Formula :	C8H6N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JAPGBCYHMJSRNG-UHFFFAOYSA-N
M.W :	178.14	Pubchem ID :	24728201
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 :	3.0
Molar Refractivity :	45.08
TPSA :	86.21 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.56 mg/ml ; 0.00874 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.615 mg/ml ; 0.00345 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.49 mg/ml ; 0.0196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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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