Di-tert-butyl(phenyl)phosphonium tetrafluoroborate

Introduction

CAS No. :	612088-55-8	MDL No. :	MFCD08704553
Formula :	C14H24BF4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HRDPEVWZXUWEFR-UHFFFAOYSA-O
M.W :	310.12	Pubchem ID :	11220595
Synonyms :		Chemical Name :	Di-tert-butyl(phenyl)phosphonium tetrafluoroborate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.22
TPSA :	13.59 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) :	-4.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.68
Log Po/w (WLOGP) :	7.1
Log Po/w (MLOGP) :	5.18
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00134 mg/ml ; 0.00000431 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.73
Solubility :	0.000577 mg/ml ; 0.00000186 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.00357 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.69

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine