Potassium benzyltrifluoroborate

Introduction

CAS No. :	329976-73-0	MDL No. :	MFCD03427261
Formula :	C7H7BF3K	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WGHDAVWURFVTQC-UHFFFAOYSA-N
M.W :	198.04	Pubchem ID :	23692459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.43
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) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0438 mg/ml ; 0.000221 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.075 mg/ml ; 0.000379 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0422 mg/ml ; 0.000213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.12

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

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