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CAS 17811-32-4 3-Deoxyzinnolide molecular structure lightbox
CAS RN: 17811-32-4

3-Deoxyzinnolide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250619 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS17811-32-4
  • Purity/Analytical Methods: >99.0%
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17811-32-4 / 4-methoxy-5-methyl-6-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one

Standard CAS: 17811-32-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17811-32-4
Multi CAS
No
Molecular Formula
C15H18O4
Molecular Weight
262.300000
Exact Mass
262.120509
SMILES
CC1=C(C=C2C(=C1OC)COC2=O)OCC=C(C)C
InChI
InChI=1S/C15H18O4/c1-9(2)5-6-18-13-7-11-12(8-19-15(11)16)14(17-4)10(13)3/h5,7H,6,8H2,1-4H3
InChIKey
BGCNHXQQGSIHRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
71.78
TPSA
44.76

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
3.2
Consensus LogP
2.96
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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