2,4,6-Trifluoropyrimidine

Introduction

CAS No. :	696-82-2	MDL No. :	MFCD00039705
Formula :	C4HF3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NTSYSQNAPGMSIH-UHFFFAOYSA-N
M.W :	134.06	Pubchem ID :	69677
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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.04 mg/ml ; 0.00777 mol/l
Class :	Soluble
Log S (Ali) :	-1.65
Solubility :	3.01 mg/ml ; 0.0224 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 :	1.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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