3,5-Dimethylpyrazole-4-carboxylic Acid

Introduction

CAS No. :	113808-86-9	MDL No. :	MFCD00159642
Formula :	C6H8N2O2	Boiling Point :	-
Linear Structure Formula :	HN2C3(CH3)2COOH	InChI Key :	IOOWDXMXZBYKLR-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	2776164
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.48
TPSA :	65.98 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	6.22 mg/ml ; 0.0444 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	4.46 mg/ml ; 0.0318 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	6.17 mg/ml ; 0.0441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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

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