3-Carboxypropyltriphenylphosphonium bromide

Introduction

CAS No. :	17857-14-6	MDL No. :	MFCD00274196
Formula :	C22H22BrO2P	Boiling Point :	-
Linear Structure Formula :	Br(C6H5)3P(CH2)3COOH	InChI Key :	NKVJKVMGJABKHV-UHFFFAOYSA-N
M.W :	429.29	Pubchem ID :	10717451
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	116.13
TPSA :	50.89 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) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.59
Log Po/w (XLOGP3) :	5.45
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	5.13
Log Po/w (SILICOS-IT) :	4.77
Consensus Log Po/w :	2.92

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.99
Solubility :	0.000444 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.28
Solubility :	0.000228 mg/ml ; 0.00000053 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.09
Solubility :	0.00000346 mg/ml ; 0.0000000081 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.48

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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