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CAS 133-05-1 (-)-ASARININ 97 molecular structure lightbox
CAS RN: 133-05-1

(-)-ASARININ 97

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251104 100mg In stock Shanghai Inquiry
Batchno.20250205 1g In stock Shanghai Inquiry
Batchno.20251106 250mg In stock Shanghai Inquiry
Batchno.20251014 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS133-05-1
  • Purity/Analytical Methods: >99.0%
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133-05-1 / 5-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole

Standard CAS: 133-05-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133-05-1
Multi CAS
No
Molecular Formula
C20H18O6
Molecular Weight
354.400000
Exact Mass
354.110338
SMILES
C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m0/s1
InChIKey
PEYUIKBAABKQKQ-WZBLMQSHSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
89.5
TPSA
55.38

LogP / Solubility

WLOGP
3.22
MLOGP
2.85
XLogP3
2.7
Consensus LogP
2.92
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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