Potassium (4-(tert-butyl)phenyl)trifluoroborate

Introduction

CAS No. :	423118-47-2	MDL No. :	MFCD06659940
Formula :	C10H13BF3K	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RQPOMNZPBPIWDB-UHFFFAOYSA-N
M.W :	240.12	Pubchem ID :	23687452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.42
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.11
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.00466 mg/ml ; 0.0000194 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00336 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00768 mg/ml ; 0.000032 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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