Triphenyl(vinyl)phosphonium bromide

Introduction

CAS No. :	5044-52-0	MDL No. :	MFCD00011807
Formula :	C20H18BrP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRAYVWUMBAJVGH-UHFFFAOYSA-M
M.W :	369.23	Pubchem ID :	2723893
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.27
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.75
Log Po/w (XLOGP3) :	4.86
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	5.88
Log Po/w (SILICOS-IT) :	5.1
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.53
Solubility :	0.00108 mg/ml ; 0.00000293 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.00487 mg/ml ; 0.0000132 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.98
Solubility :	0.00000383 mg/ml ; 0.0000000104 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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