Tributyl(hexadecyl)phosphonium bromide

Introduction

CAS No. :	14937-45-2	MDL No. :	MFCD00011775
Formula :	C28H60BrP	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RYVBINGWVJJDPU-UHFFFAOYSA-M
M.W :	507.65	Pubchem ID :	84716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	24
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	154.67
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) :	-0.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	12.42
Log Po/w (WLOGP) :	7.89
Log Po/w (MLOGP) :	8.44
Log Po/w (SILICOS-IT) :	10.96
Consensus Log Po/w :	8.49

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.23
Solubility :	0.0000003 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (Ali) :	-12.72
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.15
Solubility :	0.0000000036 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.81

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

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