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CAS 19906-72-0 bakkenolide A molecular structure lightbox
CAS RN: 19906-72-0

bakkenolide A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250531 20mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS19906-72-0
  • Purity/Analytical Methods: >99.0%
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19906-72-0 / (2R,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one

Standard CAS: 19906-72-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19906-72-0
Multi CAS
No
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
SMILES
C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C
InChI
InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1
InChIKey
OVXAYHNZXBOVPV-QMGNLALYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.8
H-bond acceptors
2
Molar refractivity
66.38
TPSA
26.3

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
3.5
Consensus LogP
3.25
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.79

Drug-likeness / Medicinal Chemistry

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

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