(1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

Introduction

CAS No. :	458-37-7	MDL No. :	MFCD00008365
Formula :	C21H20O6	Boiling Point :	-
Linear Structure Formula :	(HOC6H3(OCH3)CHCHCO)2CH2	InChI Key :	VFLDPWHFBUODDF-FCXRPNKRSA-N
M.W :	368.38	Pubchem ID :	969516
Synonyms :	Diferuloylmethane;Natural Yellow 3;UNIIIT942ZTH98.;NSC32982;C.I. 75300;curcumin I;Indian Saffron;Turmeric yellow	Chemical Name :	(1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.8
TPSA :	93.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0422 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (Ali) :	-4.83
Solubility :	0.0055 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.0131 mg/ml ; 0.0000356 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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