4,5-Dichloro-2-methylpyridazin-3(2H)-one

Introduction

CAS No. :	933-76-6	MDL No. :	MFCD00051686
Formula :	C5H4Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACKBTCUMGAHRIE-UHFFFAOYSA-N
M.W :	179.00	Pubchem ID :	120462
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.78
TPSA :	34.89 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	3.35 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	26.2 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.796 mg/ml ; 0.00445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H317-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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