CAS RN: 720675-74-1
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS720675-74-1
- Purity/Analytical Methods: >99.0%
720675-74-1 / 2-(2,4-dimethoxyphenyl)-6-methoxychromen-4-one
Basic Information
CAS
720675-74-1
Multi CAS
Yes
Molecular Formula
C18H16O5
Molecular Weight
312.300000
Exact Mass
312.099774
InChI
InChI=1S/C18H16O5/c1-20-11-5-7-16-14(8-11)15(19)10-18(23-16)13-6-4-12(21-2)9-17(13)22-3/h4-10H,1-3H3
InChIKey
WUWFDVDASNSUKP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
87.58
TPSA
57.9
LogP / Solubility
WLOGP
3.49
MLOGP
3.08
XLogP3
3.1
Consensus LogP
3.22
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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