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CAS 1338937-12-4 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4-methyl- molecular structure lightbox
CAS RN: 1338937-12-4

2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4-methyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250218 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1338937-12-4
  • Purity/Analytical Methods: >99.0%
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1338937-12-4 / 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4-methylchromen-2-one

Standard CAS: 1338937-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1338937-12-4
Multi CAS
No
Molecular Formula
C16H20O6
Molecular Weight
308.330000
Exact Mass
308.125988
SMILES
CC1=C(C(=O)OC2=CC(=C(C=C12)OC)O)CCOCCOC
InChI
InChI=1S/C16H20O6/c1-10-11(4-5-21-7-6-19-2)16(18)22-14-9-13(17)15(20-3)8-12(10)14/h8-9,17H,4-7H2,1-3H3
InChIKey
MRMMJCVWNLNMHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
81.84
TPSA
78.13

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
1.4
Consensus LogP
1.74
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-3.17

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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