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CAS 121587-18-6 6-Demethoxy-9′-deoxycleomiscosin A molecular structure lightbox
CAS RN: 121587-18-6

6-Demethoxy-9′-deoxycleomiscosin A

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Batchno.20250111 1mg Out of stock Inquiry
  • Product code: starshine_CAS121587-18-6
  • Purity/Analytical Methods: >99.0%
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121587-18-6 / (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one

Standard CAS: 121587-18-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121587-18-6
Multi CAS
No
Molecular Formula
C19H16O6
Molecular Weight
340.300000
Exact Mass
340.094688
SMILES
C[C@@H]1[C@H](OC2=C(O1)C3=C(C=C2)C=CC(=O)O3)C4=CC(=C(C=C4)O)OC
InChI
InChI=1S/C19H16O6/c1-10-17(12-3-6-13(20)15(9-12)22-2)24-14-7-4-11-5-8-16(21)25-18(11)19(14)23-10/h3-10,17,20H,1-2H3/t10-,17+/m1/s1
InChIKey
SEWMOSBQSFJLTQ-QGHHPUGFSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
90.6
TPSA
78.13

LogP / Solubility

WLOGP
3.41
MLOGP
3.02
XLogP3
3.2
Consensus LogP
3.21
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

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
4

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