289-80-5 Pyridazine

Introduction

CAS No. :	289-80-5	MDL No. :	MFCD00006463
Formula :	C4H4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PBMFSQRYOILNGV-UHFFFAOYSA-N
M.W :	80.09	Pubchem ID :	9259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	22.03
TPSA :	25.78 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	19.1 mg/ml ; 0.238 mol/l
Class :	Very soluble
Log S (Ali) :	0.65
Solubility :	362.0 mg/ml ; 4.51 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	2.35 mg/ml ; 0.0293 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338-P210	UN#:
Hazard Statements:	H315-H319-H335-H227	Packing Group:
GHS Pictogram:

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