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

Introduction

CAS No. :	160096-59-3	MDL No. :	MFCD28964095
Formula :	C23H24O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMJSBVCDPKODEX-NXZHAISVSA-N
M.W :	396.43	Pubchem ID :	9952605
Synonyms :	CHC 004;DiMC;Di-O-methylcurcumin	Chemical Name :	(1E,6E)-1,7-Bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.74
TPSA :	71.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0169 mg/ml ; 0.0000427 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00363 mg/ml ; 0.00000915 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.83
Solubility :	0.000584 mg/ml ; 0.00000147 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.2

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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