3,5-Dimethoxypyridazine

Introduction

CAS No. :	2096-20-0	MDL No. :	MFCD22381712
Formula :	C6H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTMOTKXYVAQITD-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	254101
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.02
TPSA :	44.24 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	11.2 mg/ml ; 0.0801 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	34.8 mg/ml ; 0.248 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	1.84 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

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