5-(2,5-Dimethoxyphenyl)-1H-pyrazole-3-carboxylic acid

Introduction

CAS No. :	882238-14-4	MDL No. :	MFCD05170041
Formula :	C12H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WURQRAFRDPPKJG-UHFFFAOYSA-N
M.W :	248.23	Pubchem ID :	3161252
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.97
TPSA :	84.44 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.588 mg/ml ; 0.00237 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.212 mg/ml ; 0.000856 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.102 mg/ml ; 0.00041 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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