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CAS 130858-00-3 1beta,10beta-Epoxydehydroleucodin molecular structure lightbox
CAS RN: 130858-00-3

1beta,10beta-Epoxydehydroleucodin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260322 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS130858-00-3
  • Purity/Analytical Methods: >99.0%
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130858-00-3 / (1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione

Standard CAS: 130858-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130858-00-3
Multi CAS
No
Molecular Formula
C15H16O4
Molecular Weight
260.280000
Exact Mass
260.104859
SMILES
CC1=CC(=O)[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4
InChI
InChI=1S/C15H16O4/c1-7-6-10(16)15-11(7)12-9(8(2)13(17)18-12)4-5-14(15,3)19-15/h6,9,11-12H,2,4-5H2,1,3H3/t9-,11+,12-,14-,15+/m0/s1
InChIKey
BMKQABSFWXAOAI-BLSOKALJSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.6
H-bond acceptors
4
Molar refractivity
66.22
TPSA
55.9

LogP / Solubility

WLOGP
1.55
MLOGP
1.37
XLogP3
0.9
Consensus LogP
1.27
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-3.21

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
5.5

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