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

Introduction

CAS No. :	701917-03-5	MDL No. :	MFCD20484387
Formula :	C10H7N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZENRRKFQYHSJU-UHFFFAOYSA-N
M.W :	233.18	Pubchem ID :	23084935
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.35
TPSA :	100.94 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	-1.32
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.639 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.114 mg/ml ; 0.000489 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	4.77 mg/ml ; 0.0205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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