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CAS 122872-03-1 2-Desoxy-4-epi-pulchellin molecular structure lightbox
CAS RN: 122872-03-1

2-Desoxy-4-epi-pulchellin

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250314 10mg In stock Shanghai Inquiry
Batchno.20250501 25mg Out of stock Inquiry
Batchno.20251221 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS122872-03-1
  • Purity/Analytical Methods: >99.0%
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122872-03-1 / (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one

Standard CAS: 122872-03-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122872-03-1
Multi CAS
No
Molecular Formula
C15H22O3
Molecular Weight
250.330000
Exact Mass
250.156895
SMILES
C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CC[C@@H]3O)C)C(=C)C(=O)O2
InChI
InChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-13,16H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13+,15+/m1/s1
InChIKey
BOPADYWRUULRBD-MBICNOSFSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.75
TPSA
46.53

LogP / Solubility

WLOGP
2.29
MLOGP
2.02
XLogP3
2.7
Consensus LogP
2.34
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.62

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
4.5

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