6-Chloro-2-(difluoromethyl)-3-fluoropyridine

Introduction

CAS No. :	1805304-78-2	MDL No. :	MFCD25478439
Formula :	C6H3ClF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZRQZWIAIISXTFV-UHFFFAOYSA-N
M.W :	181.54	Pubchem ID :	121483813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.27
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.217 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.589 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0541 mg/ml ; 0.000298 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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