CAS RN: 18196-13-9
Naringenin-4′,7-diacetate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS18196-13-9
- Purity/Analytical Methods: >99.0%
18196-13-9 / [4-(7-acetyloxy-5-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
Basic Information
CAS
18196-13-9
Multi CAS
No
Molecular Formula
C19H16O7
Molecular Weight
356.300000
Exact Mass
356.089603
SMILES
CC(=O)OC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC(=O)C)O
InChI
InChI=1S/C19H16O7/c1-10(20)24-13-5-3-12(4-6-13)17-9-16(23)19-15(22)7-14(25-11(2)21)8-18(19)26-17/h3-8,17,22H,9H2,1-2H3
InChIKey
PPTNIBIWQQIJJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
89.48
TPSA
99.13
LogP / Solubility
WLOGP
2.95
MLOGP
2.61
XLogP3
2.6
Consensus LogP
2.72
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
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
Yes
Log Kp (skin permeation)
-2.8
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
3
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