((1,3-Dioxolan-2-yl)methyl)tributylphosphonium bromide

Introduction

CAS No. :	115754-62-6	MDL No. :	MFCD09859807
Formula :	C16H34BrO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SABIECHYMHKXJI-UHFFFAOYSA-M
M.W :	369.32	Pubchem ID :	22292430
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.04
TPSA :	32.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.22
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	3.9
Log Po/w (SILICOS-IT) :	4.77
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0277 mg/ml ; 0.0000749 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00725 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00195 mg/ml ; 0.00000527 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.47

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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