1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

Introduction

CAS No. :	23696-85-7	MDL No. :	MFCD00101024
Formula :	C13H18O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	POIARNZEYGURDG-FNORWQNLSA-N
M.W :	190.28	Pubchem ID :	5366074
Synonyms :	(E/Z)-Damascenone	Chemical Name :	1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.01
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.244 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.117 mg/ml ; 0.000617 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.448 mg/ml ; 0.00236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.64

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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