Bromotris(dimethylamino)phosphonium Hexafluorophosphate

Introduction

CAS No. :	50296-37-2	MDL No. :	MFCD00191864
Formula :	C6H18BrF6N3P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XELPBWPBGHCIKX-UHFFFAOYSA-N
M.W :	388.07	Pubchem ID :	10221847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.12
TPSA :	36.9 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	7.65
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	-1.42
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.08
Solubility :	0.00319 mg/ml ; 0.00000823 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.33
Solubility :	0.00182 mg/ml ; 0.0000047 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	25.3 mg/ml ; 0.0652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.05

Signal Word:	Danger	Class:	8
Precautionary Statements:	P201-P280-P305+P351+P338-P310	UN#:	3263
Hazard Statements:	H314-H350	Packing Group:	Ⅱ
GHS Pictogram:

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