Tri-tert-butylphosphonium tetrafluoroborate

Introduction

CAS No. :	131274-22-1	MDL No. :	MFCD07189501
Formula :	C12H28BF4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTJUCJAUJCXFTN-UHFFFAOYSA-O
M.W :	290.13	Pubchem ID :	2734635
Synonyms :		Chemical Name :	Tri-tert-butylphosphonium tetrafluoroborate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.47
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.11
Log Po/w (WLOGP) :	7.58
Log Po/w (MLOGP) :	5.02
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00635 mg/ml ; 0.0000219 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.14
Solubility :	0.00211 mg/ml ; 0.00000726 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.068 mg/ml ; 0.000234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

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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