3,4-Dibromo-6-(trifluoromethyl)pyridazine

Introduction

CAS No. :	1073525-71-9	MDL No. :	MFCD27939115
Formula :	C5HBr2F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NRHAURZCUNKMEV-UHFFFAOYSA-N
M.W :	305.88	Pubchem ID :	59233385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.43
TPSA :	25.78 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0763 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.66 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.018 mg/ml ; 0.0000589 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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