CAS RN: 18956-15-5
2′,6′-DIHYDROXY-4′-METHOXYCHALCONE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS18956-15-5
- Purity/Analytical Methods: >99.0%
18956-15-5 / (E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one
Basic Information
CAS
18956-15-5
Multi CAS
No
Molecular Formula
C16H14O4
Molecular Weight
270.280000
Exact Mass
270.089209
SMILES
COC1=CC(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O
InChI
InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+
InChIKey
CUGDOWNTXKLQMD-BQYQJAHWSA-N
Physical Properties
Melting Point
163.5 - 164.5 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
76.13
TPSA
66.76
LogP / Solubility
WLOGP
3
MLOGP
2.65
XLogP3
3.5
Consensus LogP
3.05
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24
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
1.5
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- Purity/Analytical method: >99.0%
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