2,4,6-Trifluoropyridine

Introduction

CAS No. :	3512-17-2	MDL No. :	MFCD03001161
Formula :	C5H2F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZDRWXKBKVVUTE-UHFFFAOYSA-N
M.W :	133.07	Pubchem ID :	2783289
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.11
TPSA :	12.89 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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.659 mg/ml ; 0.00495 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	2.59 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.198 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P280-P303+P361+P353-P305+P351+P338-P310	UN#:	2924
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

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