Pentyltriphenylphosphonium bromide

Introduction

CAS No. :	21406-61-1	MDL No. :	MFCD00031630
Formula :	C23H26BrP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VAUKWMSXUKODHR-UHFFFAOYSA-M
M.W :	413.33	Pubchem ID :	2724565
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.17
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.61
Log Po/w (XLOGP3) :	7.39
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	6.6
Log Po/w (SILICOS-IT) :	6.25
Consensus Log Po/w :	4.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.13
Solubility :	0.0000307 mg/ml ; 0.0000000743 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.51
Solubility :	0.0000129 mg/ml ; 0.0000000312 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.52
Solubility :	0.000000124 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.93

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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