Butyltin tris(2-ethylhexanoate)

Introduction

CAS No. :	23850-94-4	MDL No. :	MFCD00015260
Formula :	C28H54O6Sn	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVKORIDPEBYOFR-UHFFFAOYSA-K
M.W :	605.43	Pubchem ID :	16684054
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	17
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	147.24
TPSA :	120.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.16
Log Po/w (WLOGP) :	4.23
Log Po/w (MLOGP) :	4.86
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	4.17

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.87
Solubility :	0.000000812 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble
Log S (Ali) :	-12.62
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-1.67
Solubility :	12.9 mg/ml ; 0.0213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.21

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P273-P272-P260-P270-P202-P201-P271-P264-P280-P284-P302+P352-P391-P337+P313-P305+P351+P338-P308+P311-P362+P364-P333+P313-P301+P310+P330-P304+P340+P310-P403+P233-P405	UN#:	2788
Hazard Statements:	H330-H301-H315-H319-H360-H370-H372-H317-H341-H410	Packing Group:	Ⅲ
GHS Pictogram:

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