5-Methyl-1H-pyrazole-4-carboxylic acid

Introduction

CAS No. :	1035225-22-9	MDL No. :	MFCD08443868
Formula :	C5H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLYYXPDTFLUERX-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	557600
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.51
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	11.1 mg/ml ; 0.0881 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	10.4 mg/ml ; 0.0828 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	14.0 mg/ml ; 0.111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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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