(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,8,10,12,

Introduction

CAS No. :	502-65-8	MDL No. :	MFCD00017350
Formula :	C40H56	Boiling Point :	-
Linear Structure Formula :	(CH3)10C30H26	InChI Key :	OAIJSZIZWZSQBC-GYZMGTAESA-N
M.W :	536.87	Pubchem ID :	446925
Synonyms :	NSC 407322	Chemical Name :	(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.35
Num. rotatable bonds :	16
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	188.23
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	1.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	8.57
Log Po/w (XLOGP3) :	15.56
Log Po/w (WLOGP) :	12.94
Log Po/w (MLOGP) :	9.21
Log Po/w (SILICOS-IT) :	13.28
Consensus Log Po/w :	11.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.92
Solubility :	0.0000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.7
Solubility :	0.0 mg/ml ; 2.01e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-6.32
Solubility :	0.000258 mg/ml ; 0.000000481 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.21

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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