3-Chloro-6-methoxypyridazine

Introduction

CAS No. :	1722-10-7	MDL No. :	MFCD00006467
Formula :	C5H5ClN2O	Boiling Point :	-
Linear Structure Formula :	N2C4H2(OCH3)Cl	InChI Key :	XBJLKXOOHLLTPG-UHFFFAOYSA-N
M.W :	144.56	Pubchem ID :	74403
Synonyms :	3-Methoxy-6-chloropyridazine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.53
TPSA :	35.01 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.73 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	8.91 mg/ml ; 0.0617 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.612 mg/ml ; 0.00424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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