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CAS 56005-10-8 5-O-methylembelin molecular structure lightbox
CAS RN: 56005-10-8

5-O-methylembelin

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Batchno.20251117 50mg Out of stock Inquiry
  • Product code: starshine_CAS56005-10-8
  • Purity/Analytical Methods: >99.0%
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56005-10-8 / 2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione

Standard CAS: 56005-10-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
56005-10-8
Multi CAS
No
Molecular Formula
C18H28O4
Molecular Weight
308.400000
Exact Mass
308.198759
InChI
InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3
InChIKey
KHBJLRRAMCJZLZ-UHFFFAOYSA-N

Physical Properties

Melting Point
95 - 96 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.67
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.6
TPSA
63.6

LogP / Solubility

WLOGP
4.4
MLOGP
3.89
XLogP3
5.7
Consensus LogP
4.66
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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