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CAS 121587-20-0 6-Demethoxycleomiscosin A molecular structure lightbox
CAS RN: 121587-20-0

6-Demethoxycleomiscosin A

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260228 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS121587-20-0
  • Purity/Analytical Methods: >99.0%
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121587-20-0 / (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one

Standard CAS: 121587-20-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121587-20-0
Multi CAS
No
Molecular Formula
C19H16O7
Molecular Weight
356.300000
Exact Mass
356.089603
SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO)O
InChI
InChI=1S/C19H16O7/c1-23-14-8-11(2-5-12(14)21)17-15(9-20)25-19-13(24-17)6-3-10-4-7-16(22)26-18(10)19/h2-8,15,17,20-21H,9H2,1H3/t15-,17-/m1/s1
InChIKey
SPQBUENVXULSQS-NVXWUHKLSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
92.01
TPSA
98.36

LogP / Solubility

WLOGP
2.38
MLOGP
2.11
XLogP3
2.2
Consensus LogP
2.23
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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