6,10,14,18-Tetramethylnonadeca-5,9,13,17-tetraen-2-one

Introduction

CAS No. :	6809-52-5	MDL No. :	MFCD00869547
Formula :	C23H38O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	330.55	Pubchem ID :	-
Synonyms :	Geranylgeranylacetone;Tetraprenylacetone	Chemical Name :	6,10,14,18-Tetramethylnonadeca-5,9,13,17-tetraen-2-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.61
Num. rotatable bonds :	12
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.98
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.57
Log Po/w (XLOGP3) :	7.41
Log Po/w (WLOGP) :	7.5
Log Po/w (MLOGP) :	5.53
Log Po/w (SILICOS-IT) :	7.56
Consensus Log Po/w :	6.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.77
Solubility :	0.000567 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.6
Solubility :	0.00000832 mg/ml ; 0.0000000252 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.72
Solubility :	0.000626 mg/ml ; 0.00000189 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.96

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

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