3115-68-2 Tetrabutylphosphonium bromide

Introduction

CAS No. :	3115-68-2	MDL No. :	MFCD00011853
Formula :	C16H36BrP	Boiling Point :	-
Linear Structure Formula :	[(C4H9)4P]Br	InChI Key :	RKHXQBLJXBGEKF-UHFFFAOYSA-M
M.W :	339.33	Pubchem ID :	76564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.99
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.05
Log Po/w (XLOGP3) :	5.92
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	5.89
Log Po/w (SILICOS-IT) :	5.66
Consensus Log Po/w :	4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00446 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.98
Solubility :	0.000356 mg/ml ; 0.00000105 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.4
Solubility :	0.000134 mg/ml ; 0.000000395 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.35

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P234-P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P308+P313-P333+P313-P390-P391-P405-P406-P501	UN#:	3464
Hazard Statements:	H290-H302-H311-H317-H318-H361-H411	Packing Group:	Ⅲ
GHS Pictogram:

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