1-(2-Fluorophenyl)-5-methoxy-1H-pyrazole-3-carboxylic acid

Introduction

CAS No. :	1239726-11-4	MDL No. :	MFCD16547222
Formula :	C11H9FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APAWIBFJIYLTND-UHFFFAOYSA-N
M.W :	236.20	Pubchem ID :	67361662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.97
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.267 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.17 mg/ml ; 0.000718 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.455 mg/ml ; 0.00193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

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