3-Amino-4-pyridazinecarboxylic acid

Introduction

CAS No. :	21141-03-7	MDL No. :	MFCD01318258
Formula :	C5H5N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KCOOFYQDXAMIBZ-UHFFFAOYSA-N
M.W :	139.11	Pubchem ID :	6405251
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.4
TPSA :	89.1 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	-0.23
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	-0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	21.6 mg/ml ; 0.155 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	14.7 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	31.9 mg/ml ; 0.23 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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