3-Chloro-5-(2-fluoroethoxy)pyridazine

Introduction

CAS No. :	1346691-39-1	MDL No. :	MFCD19688855
Formula :	C6H6ClFN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOIPFGFVVVGLQS-UHFFFAOYSA-N
M.W :	176.58	Pubchem ID :	71303462
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.39
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.52 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	6.28 mg/ml ; 0.0356 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.142 mg/ml ; 0.000804 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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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