Potassium trifluoro(3-phenylbicyclo[2.2.1]heptan-2-yl)borate

Introduction

CAS No. :	1844890-90-9	MDL No. :	MFCD29924119
Formula :	C13H15BF3K	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SQSJMSYJKHPRKP-UHFFFAOYSA-N
M.W :	278.16	Pubchem ID :	121225738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.04
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.47
Log Po/w (WLOGP) :	5.68
Log Po/w (MLOGP) :	4.41
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	3.59

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.00208 mg/ml ; 0.00000749 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.23
Solubility :	0.00165 mg/ml ; 0.00000592 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0138 mg/ml ; 0.0000498 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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