Potassium trifluoro(trans-2-methylcyclohexyl)borate

Introduction

CAS No. :	1041642-14-1	MDL No. :	MFCD28955335
Formula :	C7H13BF3K	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RAVXMQPYEBSTJX-ZJLYAJKPSA-N
M.W :	204.08	Pubchem ID :	49761695
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.67
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.58
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0243 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.0101 mg/ml ; 0.0000497 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.918 mg/ml ; 0.0045 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.24

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

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