tert-Butyl 12-Hydroxy-4,7,10-trioxadodecanoate

Introduction

CAS No. :	186020-66-6	MDL No. :	MFCD03791106
Formula :	C13H26O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSXVEOLRERRELV-UHFFFAOYSA-N
M.W :	278.34	Pubchem ID :	3625858
Synonyms :		Chemical Name :	tert-Butyl 12-Hydroxy-4,7,10-trioxadodecanoate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.34
TPSA :	74.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	62.2 mg/ml ; 0.223 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	26.8 mg/ml ; 0.0963 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.605 mg/ml ; 0.00217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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