CAS RN: 160096-59-3
Dimethoxycurcumin
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LIND890644
160096-59-3 / (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
Basic Information
CAS
160096-59-3
Multi CAS
No
Molecular Formula
C23H24O6
Molecular Weight
396.400000
Exact Mass
396.157288
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OC)OC)OC
InChI
InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3/b9-5+,10-6+
InChIKey
HMJSBVCDPKODEX-NXZHAISVSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
111.79
TPSA
71.06
LogP / Solubility
WLOGP
3.98
MLOGP
3.52
XLogP3
3.9
Consensus LogP
3.8
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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