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CAS 126829-70-7 8alpha-Acetoxyarglabin molecular structure lightbox
CAS RN: 126829-70-7

8alpha-Acetoxyarglabin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250908 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS126829-70-7
  • Purity/Analytical Methods: >99.0%
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126829-70-7 / [(1R,3S,5S,6R,10S,11R)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate

Standard CAS: 126829-70-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126829-70-7
Multi CAS
No
Molecular Formula
C17H20O5
Molecular Weight
304.340000
Exact Mass
304.131074
SMILES
CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H]([C@H](C[C@@]2(O3)C)OC(=O)C)C(=C)C(=O)O4
InChI
InChI=1S/C17H20O5/c1-8-5-6-17-13(8)14-12(9(2)15(19)21-14)11(20-10(3)18)7-16(17,4)22-17/h5,11-14H,2,6-7H2,1,3-4H3/t11-,12+,13+,14-,16-,17+/m0/s1
InChIKey
CWDIWDKHXGYAMS-URCHBCGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.65
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
76.77
TPSA
65.13

LogP / Solubility

WLOGP
1.91
MLOGP
1.7
XLogP3
1.3
Consensus LogP
1.64
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-3.22

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
7

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