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CAS 213769-80-3 6,8-Cyclo-1,4-eudesmanediol molecular structure lightbox
CAS RN: 213769-80-3

6,8-Cyclo-1,4-eudesmanediol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251231 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS213769-80-3
  • Purity/Analytical Methods: >99.0%
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213769-80-3 / (1R,1aR,1bR,2S,5R,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol

Standard CAS: 213769-80-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213769-80-3
Multi CAS
No
Molecular Formula
C15H26O2
Molecular Weight
238.370000
Exact Mass
238.193280
SMILES
CC(C)[C@@H]1[C@@H]2[C@H]1[C@H]3[C@@](CC[C@H]([C@@]3(C2)C)O)(C)O
InChI
InChI=1S/C15H26O2/c1-8(2)11-9-7-14(3)10(16)5-6-15(4,17)13(14)12(9)11/h8-13,16-17H,5-7H2,1-4H3/t9-,10-,11-,12-,13-,14+,15+/m1/s1
InChIKey
HAGUIOILOILJEM-ZFPHAMITSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.39
TPSA
40.46

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.6
Consensus LogP
2.4
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
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)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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