3-Chloro-5-(2,2,2-trifluoroethoxy)pyridazine

Introduction

CAS No. :	1346691-33-5	MDL No. :	MFCD19688849
Formula :	C6H4ClF3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXLUXGPKQTUEJS-UHFFFAOYSA-N
M.W :	212.56	Pubchem ID :	71303437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.53
TPSA :	35.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.685 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.2 mg/ml ; 0.00565 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.105 mg/ml ; 0.000493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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