3-(Pyridin-3-yl)-1H-pyrazole-5-carboxylic acid

Introduction

CAS No. :	374064-01-4	MDL No. :	MFCD10702623
Formula :	C9H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VZCDZCUPZRFWAW-UHFFFAOYSA-N
M.W :	189.17	Pubchem ID :	3159715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.78
TPSA :	78.87 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.47 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	2.37 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.332 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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