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CAS 170380-69-5 1,4-Epidioxybisabola-2,10-dien-9-one molecular structure lightbox
CAS RN: 170380-69-5

1,4-Epidioxybisabola-2,10-dien-9-one

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250712 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS170380-69-5
  • Purity/Analytical Methods: >99.0%
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170380-69-5 / (6R)-2-methyl-6-[(1S,4R,5S)-7-methyl-2,3-dioxabicyclo[2.2.2]oct-7-en-5-yl]hept-2-en-4-one

Standard CAS: 170380-69-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170380-69-5
Multi CAS
No
Molecular Formula
C15H22O3
Molecular Weight
250.330000
Exact Mass
250.156895
SMILES
CC1=C[C@H]2[C@@H](C[C@@H]1OO2)[C@H](C)CC(=O)C=C(C)C
InChI
InChI=1S/C15H22O3/c1-9(2)5-12(16)6-10(3)13-8-14-11(4)7-15(13)18-17-14/h5,7,10,13-15H,6,8H2,1-4H3/t10-,13+,14+,15+/m1/s1
InChIKey
RZQAPHUQMIHETH-KJEVXHAQSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
69.83
TPSA
35.53

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
2.6
Consensus LogP
2.88
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly 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)
-1.97

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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