1-(Pyridazin-4-yl)ethanone

Introduction

CAS No. :	50901-46-7	MDL No. :	MFCD13193354
Formula :	C6H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IWFYWGOLMZIBQB-UHFFFAOYSA-N
M.W :	122.12	Pubchem ID :	14452005
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.23
TPSA :	42.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	22.8 mg/ml ; 0.187 mol/l
Class :	Very soluble
Log S (Ali) :	0.04
Solubility :	133.0 mg/ml ; 1.09 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	1.4 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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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