CAS RN: 24939-17-1
demethoxycurcumin
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6 package records3 with current stock3 grade groups
- Product code: starshine_CAS24939-17-1
- Purity/Analytical Methods: >99.0%
24939-17-1 / 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
Basic Information
CAS
24939-17-1
Multi CAS
No
Molecular Formula
C20H18O5
Molecular Weight
338.400000
Exact Mass
338.115424
SMILES
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O
InChI
InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3
InChIKey
HJTVQHVGMGKONQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.1
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
95.46
TPSA
83.83
LogP / Solubility
WLOGP
3.36
MLOGP
2.97
XLogP3
3.3
Consensus LogP
3.21
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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