2,2,2-Trifluoro-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethan

Introduction

CAS No. :	878805-74-4	MDL No. :	MFCD18427630
Formula :	C13H19BF3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZOLWQCYZJVCWJM-UHFFFAOYSA-N
M.W :	305.10	Pubchem ID :	71302376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.16
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.443 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.935 mg/ml ; 0.00307 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.51 mg/ml ; 0.00167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.68

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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