4-Amino-1-phenyl-1H-pyrazole-3-carboxylic acid

Introduction

CAS No. :	64299-26-9	MDL No. :	MFCD18809600
Formula :	C10H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAAFWVJWMRAZOW-UHFFFAOYSA-N
M.W :	203.20	Pubchem ID :	12363470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.93
TPSA :	81.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.598 mg/ml ; 0.00294 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.235 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.3 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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