3,4,5-Trifluoropyridine

Introduction

CAS No. :	67815-54-7	MDL No. :	MFCD09998883
Formula :	C5H2F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OCKWONYIDVFISR-UHFFFAOYSA-N
M.W :	133.07	Pubchem ID :	16181465
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	1.74 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	12.8 mg/ml ; 0.0966 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 :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P270-P280-P301+P312+P330-P303+P361+P353-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H302-H225	Packing Group:	Ⅱ
GHS Pictogram:

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