4-Pyridazinecarboxylic Acid

Introduction

CAS No. :	50681-25-9	MDL No. :	MFCD00011576
Formula :	C5H4N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUSIWJONLKBPDU-UHFFFAOYSA-N
M.W :	124.10	Pubchem ID :	2761046
Synonyms :		Chemical Name :	4-Pyridazinecarboxylic Acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.99
TPSA :	63.08 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.64
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	17.9 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	34.6 mg/ml ; 0.279 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	12.9 mg/ml ; 0.104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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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