tert-Butyl 1-hydroxy-3,6,9,12,15-pentaoxaoctadecan-18-oate

Introduction

CAS No. :	850090-09-4	MDL No. :	MFCD20926402
Formula :	C17H34O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNYKXOAOLAFMRH-UHFFFAOYSA-N
M.W :	366.45	Pubchem ID :	53486144
Synonyms :		Chemical Name :	tert-Butyl 1-hydroxy-3,6,9,12,15-pentaoxaoctadecan-18-oate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	19
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.74
TPSA :	92.68 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) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.37
Log Po/w (XLOGP3) :	-0.39
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	89.5 mg/ml ; 0.244 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	29.6 mg/ml ; 0.0808 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0708 mg/ml ; 0.000193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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