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CAS 259143-58-3 3′-Hydroxydehydroaglaiastatin molecular structure lightbox
CAS RN: 259143-58-3

3′-Hydroxydehydroaglaiastatin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250606 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS259143-58-3
  • Purity/Analytical Methods: >99.0%
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259143-58-3 / (2S,10R,11R)-2-hydroxy-10-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one

Standard CAS: 259143-58-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
259143-58-3
Multi CAS
No
Molecular Formula
C31H28N2O7
Molecular Weight
540.600000
Exact Mass
540.189651
SMILES
COC1=C(C=C(C=C1)[C@]23[C@@H](C4=C([C@]2(C5=C(O3)C=C(C=C5OC)OC)O)N=C6CCCN6C4=O)C7=CC=CC=C7)O
InChI
InChI=1S/C31H28N2O7/c1-37-19-15-22(39-3)27-23(16-19)40-31(18-11-12-21(38-2)20(34)14-18)26(17-8-5-4-6-9-17)25-28(30(27,31)36)32-24-10-7-13-33(24)29(25)35/h4-6,8-9,11-12,14-16,26,34,36H,7,10,13H2,1-3H3
InChIKey
AUJMBFPBXOTPLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
144.61
TPSA
112.27

LogP / Solubility

WLOGP
3.59
MLOGP
3.2
XLogP3
2.3
Consensus LogP
3.03
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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