4,5,6-Trifluoropyrimidine

Introduction

CAS No. :	17573-78-3	MDL No. :	MFCD05662363
Formula :	C4HF3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AQKOJKCYBNUFLU-UHFFFAOYSA-N
M.W :	134.06	Pubchem ID :	3572764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.91
TPSA :	25.78 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	1.68 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	6.62 mg/ml ; 0.0494 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.468 mg/ml ; 0.00349 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P210-P264-P271-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P501	UN#:	1760
Hazard Statements:	H314-H227	Packing Group:	Ⅲ
GHS Pictogram:

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