3-Chloro-2,4,5,6-tetrafluoropyridine

Introduction

CAS No. :	1735-84-8	MDL No. :	MFCD00010624
Formula :	C5ClF4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXUZMYHSICIOQT-UHFFFAOYSA-N
M.W :	185.51	Pubchem ID :	137183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	29.08
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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.185 mg/ml ; 0.000999 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.631 mg/ml ; 0.0034 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0323 mg/ml ; 0.000174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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

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