tert-Butyl 1-hydroxy-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-oate

Introduction

CAS No. :	1334177-84-2	MDL No. :	MFCD11041105
Formula :	C23H46O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBRDLMWBCQQRIQ-UHFFFAOYSA-N
M.W :	498.60	Pubchem ID :	51340944
Synonyms :		Chemical Name :	tert-Butyl 1-hydroxy-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-oate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.96
Num. rotatable bonds :	28
Num. H-bond acceptors :	11.0
Num. H-bond donors :	1.0
Molar Refractivity :	123.84
TPSA :	120.37 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) :	-9.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.2
Log Po/w (XLOGP3) :	-0.83
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	-1.48
Log Po/w (SILICOS-IT) :	4.23
Consensus Log Po/w :	1.79

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	137.0 mg/ml ; 0.275 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	30.2 mg/ml ; 0.0606 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.00288 mg/ml ; 0.00000578 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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