5-(4-Methoxyphenyl)-1H-pyrazole-3-carboxylic acid

Introduction

CAS No. :	27069-16-5	MDL No. :	MFCD03716564
Formula :	C11H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VHWPBROOEIJLIW-UHFFFAOYSA-N
M.W :	218.21	Pubchem ID :	1085887
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.47
TPSA :	75.21 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.64
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.573 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.272 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.12 mg/ml ; 0.000548 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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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