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CAS 114768-72-8 Coumarin 521T molecular structure lightbox
CAS RN: 114768-72-8

Coumarin 521T

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260409 50mg In stock Shanghai Inquiry
  • Product code: ICTC3046
  • Purity/Analytical Methods: >98.0%(HPLC)
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114768-72-8 / 5-acetyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

Coumarin 521T | MFCD28386096 | 5-acetyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

Standard CAS: 114768-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114768-72-8
Multi CAS
No
Molecular Formula
C21H25NO3
Molecular Weight
339.400000
Exact Mass
339.183444
SMILES
CC(=O)C1=CC2=CC3=C4C(=C2OC1=O)C(CCN4CCC3(C)C)(C)C
InChI
InChI=1S/C21H25NO3/c1-12(23)14-10-13-11-15-17-16(18(13)25-19(14)24)21(4,5)7-9-22(17)8-6-20(15,2)3/h10-11H,6-9H2,1-5H3
InChIKey
NGTDVJOJDMQAMI-UHFFFAOYSA-N
Synonyms
Coumarin 521T MFCD28386096 5-acetyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one SCHEMBL11938172 SCHEMBL29409697

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.52
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
99.99
TPSA
50.52

LogP / Solubility

WLOGP
4.16
MLOGP
3.68
XLogP3
4.5
Consensus LogP
4.11
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

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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