6-(Trifluoromethyl)pyridazine-3-carbaldehyde

Introduction

CAS No. :	1245643-49-5	MDL No. :	MFCD18072598
Formula :	C6H3F3N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DJEWMKQZOIZESF-UHFFFAOYSA-N
M.W :	176.10	Pubchem ID :	21698453
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.42
TPSA :	42.85 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	5.29 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	16.4 mg/ml ; 0.0929 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.576 mg/ml ; 0.00327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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

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