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CAS 1869082-58-5 Effususol A molecular structure lightbox
CAS RN: 1869082-58-5

Effususol A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250201 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1869082-58-5
  • Purity/Analytical Methods: >99.0%
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1869082-58-5 / 5-(1-methoxyethyl)-1-methyl-9,10-dihydrophenanthrene-2,7-diol

Standard CAS: 1869082-58-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1869082-58-5
Multi CAS
No
Molecular Formula
C18H20O3
Molecular Weight
284.300000
Exact Mass
284.141245
SMILES
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)O)C(C)OC)O
InChI
InChI=1S/C18H20O3/c1-10-14-5-4-12-8-13(19)9-16(11(2)21-3)18(12)15(14)6-7-17(10)20/h6-9,11,19-20H,4-5H2,1-3H3
InChIKey
GLKYZNQTRHKASO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
82.78
TPSA
49.69

LogP / Solubility

WLOGP
3.88
MLOGP
3.42
XLogP3
3.5
Consensus LogP
3.6
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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)
-1.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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