1-Phenyl-2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-ol

Introduction

CAS No. :	868594-48-3	MDL No. :	MFCD24682797
Formula :	C25H44O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMSWKGHIOXBMJE-UHFFFAOYSA-N
M.W :	504.61	Pubchem ID :	68687189
Synonyms :		Chemical Name :	1-Phenyl-2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-ol

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.76
Num. rotatable bonds :	28
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	128.86
TPSA :	103.3 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) :	-9.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.18
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	-1.32
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	43.5 mg/ml ; 0.0862 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	19.2 mg/ml ; 0.0381 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.99
Solubility :	0.0000512 mg/ml ; 0.000000101 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.77

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

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