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CAS 1274668-83-5 11β,13-Dihydrotaraxinic acid molecular structure lightbox
CAS RN: 1274668-83-5

11β,13-Dihydrotaraxinic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260319 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1274668-83-5
  • Purity/Analytical Methods: >99.0%
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1274668-83-5 / (3S,3aS,6E,10Z,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylic acid

Standard CAS: 1274668-83-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1274668-83-5
Multi CAS
No
Molecular Formula
C15H20O4
Molecular Weight
264.320000
Exact Mass
264.136159
SMILES
C[C@H]1[C@@H]2CC/C(=C\CC/C(=C\[C@H]2OC1=O)/C)/C(=O)O
InChI
InChI=1S/C15H20O4/c1-9-4-3-5-11(14(16)17)6-7-12-10(2)15(18)19-13(12)8-9/h5,8,10,12-13H,3-4,6-7H2,1-2H3,(H,16,17)/b9-8-,11-5+/t10-,12-,13+/m0/s1
InChIKey
JQZMBVCHIJERNH-FLDHLNJCSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.48
TPSA
63.6

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.3
Consensus LogP
2.46
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5

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