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CAS 133613-71-5 galiellalactone molecular structure lightbox
CAS RN: 133613-71-5

galiellalactone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260506 1mg / 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS133613-71-5
  • Purity/Analytical Methods: >99.0%
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133613-71-5 / (4R,7R,9S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

Standard CAS: 133613-71-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133613-71-5
Multi CAS
No
Molecular Formula
C11H14O3
Molecular Weight
194.230000
Exact Mass
194.094294
SMILES
C[C@H]1C[C@H]2CC[C@@H]3C2(C(=C1)C(=O)O3)O
InChI
InChI=1S/C11H14O3/c1-6-4-7-2-3-9-11(7,13)8(5-6)10(12)14-9/h5-7,9,13H,2-4H2,1H3/t6-,7+,9+,11?/m0/s1
InChIKey
SOIISBQQYAGDKM-CPOZNMEPSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.73
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.42
TPSA
46.53

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
0.9
Consensus LogP
0.94
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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