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CAS 51804-69-4 Dihydrooxoepistephamiersine molecular structure lightbox
CAS RN: 51804-69-4

Dihydrooxoepistephamiersine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260619 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS51804-69-4
  • Purity/Analytical Methods: >99.0%
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51804-69-4 / 13-hydroxy-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one

Standard CAS: 51804-69-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51804-69-4
Multi CAS
Yes
Molecular Formula
C21H27NO7
Molecular Weight
405.400000
Exact Mass
405.178752
InChI
InChI=1S/C21H27NO7/c1-22-15(24)10-19-8-12(23)18(27-4)21(28-5)20(19,22)9-14(29-21)11-6-7-13(25-2)17(26-3)16(11)19/h6-7,12,14,18,23H,8-10H2,1-5H3
InChIKey
OUWUCZBFYDREBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
100.95
TPSA
86.69

LogP / Solubility

WLOGP
1.14
MLOGP
1.03
XLogP3
-0.1
Consensus LogP
0.69
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9.5

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