5-Amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid

Introduction

CAS No. :	187949-90-2	MDL No. :	MFCD01569434
Formula :	C10H8FN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	221.19	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.89
TPSA :	81.14 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.471 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.202 mg/ml ; 0.000912 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.31 mg/ml ; 0.0059 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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