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CAS 159598-00-2 11-Methylforsythide molecular structure lightbox
CAS RN: 159598-00-2

11-Methylforsythide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250529 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS159598-00-2
  • Purity/Analytical Methods: >99.0%
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159598-00-2 / (1S,4aS,7S,7aS)-4-methoxycarbonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-carboxylic acid

Standard CAS: 159598-00-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159598-00-2
Multi CAS
No
Molecular Formula
C17H24O11
Molecular Weight
404.400000
Exact Mass
404.131862
SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H24O11/c1-25-15(24)8-5-26-16(10-6(8)2-3-7(10)14(22)23)28-17-13(21)12(20)11(19)9(4-18)27-17/h5-7,9-13,16-21H,2-4H2,1H3,(H,22,23)/t6-,7+,9-,10+,11-,12+,13-,16+,17+/m1/s1
InChIKey
RLCWEUBIDIWNEA-JACXBSBZSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.76
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
5
Molar refractivity
87.16
TPSA
172.21

LogP / Solubility

WLOGP
-2.06
MLOGP
-1.79
XLogP3
-1.5
Consensus LogP
-1.78
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
Class (SILICOS-IT)
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)
-6.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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