5,7-Dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Introduction

CAS No. :	90349-23-8	MDL No. :	MFCD01051014
Formula :	C9H9N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UWWGTDIBDPROEH-UHFFFAOYSA-N
M.W :	191.19	Pubchem ID :	744038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.88
TPSA :	67.49 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.73 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	4.35 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	2.61 mg/ml ; 0.0137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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