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CAS 115531-76-5 Flaccidin molecular structure lightbox
CAS RN: 115531-76-5

Flaccidin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260406 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS115531-76-5
  • Purity/Analytical Methods: >99.0%
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115531-76-5 / 6-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-5,13-diol

Flaccidin | amoenumin | orb1680607

Standard CAS: 115531-76-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115531-76-5
Multi CAS
No
Molecular Formula
C16H14O4
Molecular Weight
270.280000
Exact Mass
270.089209
SMILES
COC1=C(C2=C3C(=C1)CCC4=C3C(=CC(=C4)O)OC2)O
InChI
InChI=1S/C16H14O4/c1-19-13-5-9-3-2-8-4-10(17)6-12-15(8)14(9)11(7-20-12)16(13)18/h4-6,17-18H,2-3,7H2,1H3
InChIKey
WOGDWPQSZQNQRT-UHFFFAOYSA-N
Synonyms
Flaccidin amoenumin orb1680607 SCHEMBL29521152 QEA53176

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.5
TPSA
58.92

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.6
Consensus LogP
2.6
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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