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

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

CAS No. :33171-05-0MDL No. :MFCD03419284Formula :C19H16O4Boiling Point :-Linear Structure Formula :-InChI Key :PREBVFJIC

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CAS No. :33171-05-0 Brand :Qitai
Formula :C19H16O4 M.W :308.33

Introduction

CAS No. :33171-05-0 MDL No. :MFCD03419284
Formula : C19H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PREBVFJICNPEKM-YDWXAUTNSA-N
M.W : 308.33 Pubchem ID :5315472
Synonyms :
(E,E)-Curcumin III;(E,E)-Didemethoxycurcumin;BDMC;Bisdemethoxycurcumin
Chemical Name :(1E,6E)-1,7-Bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.05
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 89.82
TPSA : 74.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 3.87
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.0494 mg/ml ; 0.00016 mol/l
Class : Soluble
Log S (Ali) : -4.5
Solubility : 0.00973 mg/ml ; 0.0000316 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0181 mg/ml ; 0.0000586 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.59
Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

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