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CAS 33649-15-9 Tomentosin molecular structure lightbox
CAS RN: 33649-15-9

Tomentosin

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250116 10mg In stock Shanghai Inquiry
Batchno.20250322 1mg In stock Shanghai Inquiry
Batchno.20251017 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS33649-15-9
  • Purity/Analytical Methods: >99.0%
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33649-15-9 / (3aR,7S,8aR)-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

Standard CAS: 33649-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
33649-15-9
Multi CAS
No
Molecular Formula
C15H20O3
Molecular Weight
248.320000
Exact Mass
248.141245
InChI
InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1
InChIKey
AVFIYMSJDDGDBQ-CUOATXAZSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
68.91
TPSA
43.37

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
1.9
Consensus LogP
2.4
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-2.24

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
3

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