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CAS 81800-41-1 2(4H)-Benzofuranone, 5,6,7,7A-tetrahydro-4,4,7A-trimethyl-, (S)- molecular structure lightbox
CAS RN: 81800-41-1

2(4H)-Benzofuranone, 5,6,7,7A-tetrahydro-4,4,7A-trimethyl-, (S)-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250211 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS81800-41-1
  • Purity/Analytical Methods: >99.0%
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81800-41-1 / (7aS)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one

Standard CAS: 81800-41-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81800-41-1
Multi CAS
No
Molecular Formula
C11H16O2
Molecular Weight
180.240000
Exact Mass
180.115030
InChI
InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m0/s1
InChIKey
IMKHDCBNRDRUEB-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.73
H-bond acceptors
2
Molar refractivity
50.21
TPSA
26.3

LogP / Solubility

WLOGP
2.44
MLOGP
2.14
XLogP3
2.2
Consensus LogP
2.26
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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