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CAS 172923-77-2 macrosphelide A molecular structure lightbox
CAS RN: 172923-77-2

macrosphelide A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS172923-77-2
  • Purity/Analytical Methods: >99.0%
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172923-77-2 / (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione

Standard CAS: 172923-77-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172923-77-2
Multi CAS
No
Molecular Formula
C16H22O8
Molecular Weight
342.340000
Exact Mass
342.131468
SMILES
C[C@H]1CC(=O)O[C@H]([C@@H](/C=C/C(=O)O[C@H]([C@@H](/C=C/C(=O)O1)O)C)O)C
InChI
InChI=1S/C16H22O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-,12+,13+/m0/s1
InChIKey
MJMMUATWVTYSFD-FTXQSDARSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.56
H-bond acceptors
8
H-bond donors
2
Molar refractivity
81.57
TPSA
119.36

LogP / Solubility

WLOGP
0.02
MLOGP
0.03
XLogP3
0.3
Consensus LogP
0.12
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6.5

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