(5E,9E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one

Introduction

CAS No. :	1117-52-8	MDL No. :	MFCD00036517
Formula :	C18H30O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTUMRKDLVGQMJU-IUBLYSDUSA-N
M.W :	262.43	Pubchem ID :	1711945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.61
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.42
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.95
Log Po/w (XLOGP3) :	5.56
Log Po/w (WLOGP) :	5.77
Log Po/w (MLOGP) :	4.5
Log Po/w (SILICOS-IT) :	5.69
Consensus Log Po/w :	5.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.011 mg/ml ; 0.0000421 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.68
Solubility :	0.000549 mg/ml ; 0.00000209 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.00897 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.47

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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