1-Pyrazoleacetic Acid

Introduction

CAS No. :	16034-48-3	MDL No. :	MFCD00228774
Formula :	C5H6N2O2	Boiling Point :	No data available
Linear Structure Formula :	C3H3N2CH2COOH	InChI Key :	LOSKNFQZTWYZHI-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	3717462
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.07
TPSA :	55.12 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	17.5 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	29.2 mg/ml ; 0.231 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	90.1 mg/ml ; 0.714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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