(E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one

Introduction

CAS No. :	79-77-6	MDL No. :	MFCD00001549
Formula :	C13H20O	Boiling Point :	-
Linear Structure Formula :	C6H6(CH3)3CHCHCOCH3	InChI Key :	PSQYTAPXSHCGMF-BQYQJAHWSA-N
M.W :	192.30	Pubchem ID :	638014
Synonyms :	β-Lonone	Chemical Name :	(E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.48
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.355 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.226 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.154 mg/ml ; 0.000802 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

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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