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CAS 18842-98-3 Paederosidic acid molecular structure lightbox
CAS RN: 18842-98-3

Paederosidic acid

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250101 100mg In stock Shanghai Inquiry
Batchno.20250813 10mg In stock Shanghai Inquiry
Batchno.20250113 250mg In stock Shanghai Inquiry
Batchno.20260426 25mg In stock Shanghai Inquiry
Batchno.20250330 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS18842-98-3
  • Purity/Analytical Methods: >99.0%
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18842-98-3 / (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

Standard CAS: 18842-98-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18842-98-3
Multi CAS
No
Molecular Formula
C18H24O12S
Molecular Weight
464.400000
Exact Mass
464.098847
SMILES
CSC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C18H24O12S/c1-31-18(26)28-4-6-2-8(20)11-7(15(24)25)5-27-16(10(6)11)30-17-14(23)13(22)12(21)9(3-19)29-17/h2,5,8-14,16-17,19-23H,3-4H2,1H3,(H,24,25)/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
InChIKey
ICTKKPLVSHVNDV-FCVLBCLDSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
6
Molar refractivity
101.38
TPSA
192.44

LogP / Solubility

WLOGP
-1.84
MLOGP
-1.59
XLogP3
-2.3
Consensus LogP
-1.91
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.87
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)
-6.86

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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