(1E,4E)-1,5-Bis(2-methoxyphenyl)penta-1,4-dien-3-one

Introduction

CAS No. :	39777-61-2	MDL No. :	MFCD00719180
Formula :	C19H18O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCZMPCUUTSDNAJ-PHEQNACWSA-N
M.W :	294.34	Pubchem ID :	830608
Synonyms :	Curcumin analog C1;GO-Y019;RPN77612	Chemical Name :	(1E,4E)-1,5-Bis(2-methoxyphenyl)penta-1,4-dien-3-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.94
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.37
Log Po/w (XLOGP3) :	4.48
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00942 mg/ml ; 0.000032 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00333 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00151 mg/ml ; 0.00000513 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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