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CAS 3984-73-4 methyllinderone molecular structure lightbox
CAS RN: 3984-73-4

methyllinderone

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Batchno.20251129 5mg Out of stock Inquiry
  • Product code: starshine_CAS3984-73-4
  • Purity/Analytical Methods: >99.0%
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3984-73-4 / 4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione

Standard CAS: 3984-73-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3984-73-4
Multi CAS
Yes
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
InChI
InChI=1S/C17H16O5/c1-20-12(10-9-11-7-5-4-6-8-11)13-14(18)16(21-2)17(22-3)15(13)19/h4-10H,1-3H3/b10-9+
InChIKey
KXRUALBXWXRUTD-MDZDMXLPSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
80.57
TPSA
61.83

LogP / Solubility

WLOGP
2.26
MLOGP
2
XLogP3
2.9
Consensus LogP
2.39
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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