(3-(Dimethylamino)propyl)triphenylphosphonium bromide hydrobromide

Introduction

CAS No. :	27710-82-3	MDL No. :	MFCD00077740
Formula :	C23H28Br2NP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEQVFHFOWYYPBS-UHFFFAOYSA-M
M.W :	509.26	Pubchem ID :	23651404
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	132.1
TPSA :	16.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.96
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	5.83
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	3.94

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.41
Solubility :	0.0000197 mg/ml ; 0.0000000386 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.13
Solubility :	0.000038 mg/ml ; 0.0000000746 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.83
Solubility :	0.000000752 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.88

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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