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CAS 55729-17-4 Flambalactone molecular structure lightbox
CAS RN: 55729-17-4

Flambalactone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250221 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS55729-17-4
  • Purity/Analytical Methods: >99.0%
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55729-17-4 / [(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3S,4S)-4-hydroxy-2-methyl-6-oxooxan-3-yl]oxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate

Standard CAS: 55729-17-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
55729-17-4
Multi CAS
No
Molecular Formula
C21H26CL2O10
Molecular Weight
509.300000
Exact Mass
508.090302
InChI
InChI=1S/C21H26Cl2O10/c1-7-14(20(29-4)16(23)17(27)15(7)22)21(28)33-19-9(3)31-13(6-11(19)25)32-18-8(2)30-12(26)5-10(18)24/h8-11,13,18-19,24-25,27H,5-6H2,1-4H3/t8-,9-,10+,11-,13+,18-,19-/m1/s1
InChIKey
SEQMHPZSTDGUFI-PYKLTZRRSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
3
Molar refractivity
114.63
TPSA
140.98

LogP / Solubility

WLOGP
2.12
MLOGP
1.9
XLogP3
2.4
Consensus LogP
2.14
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.32

Drug-likeness / Medicinal Chemistry

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

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