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CAS 1318240-80-0 Demethylwedelolactone sulfate molecular structure lightbox
CAS RN: 1318240-80-0

Demethylwedelolactone sulfate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1318240-80-0
  • Purity/Analytical Methods: >99.0%
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1318240-80-0 / (1,8,9-trihydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) hydrogen sulfate

Standard CAS: 1318240-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1318240-80-0
Multi CAS
No
Molecular Formula
C15H8O10S
Molecular Weight
380.300000
Exact Mass
379.983818
SMILES
C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)OS(=O)(=O)O
InChI
InChI=1S/C15H8O10S/c16-7-3-6-10(4-8(7)17)23-14-12(6)15(19)24-11-2-5(25-26(20,21)22)1-9(18)13(11)14/h1-4,16-18H,(H,20,21,22)
InChIKey
PHQCOGFAQDXAHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
17
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
4
Molar refractivity
86.93
TPSA
167.64

LogP / Solubility

WLOGP
1.99
MLOGP
1.77
XLogP3
1.5
Consensus LogP
1.75
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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