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CAS 13476-25-0 LINDERANE molecular structure lightbox
CAS RN: 13476-25-0

LINDERANE

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4 package records4 with current stock2 grade groups
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  • Product code: starshine_CAS13476-25-0
  • Purity/Analytical Methods: >99.0%
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13476-25-0 / (1S,4E,12S,13S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one

Standard CAS: 13476-25-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13476-25-0
Multi CAS
No
Molecular Formula
C15H16O4
Molecular Weight
260.280000
Exact Mass
260.104859
SMILES
C/C/1=C\CC[C@@]23[C@@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O
InChI
InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15-/m0/s1
InChIKey
KBMSVODXFLAQNJ-DXGHHDSJSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.53
H-bond acceptors
4
Molar refractivity
66.58
TPSA
51.97

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
1.9
Consensus LogP
2.27
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-2.46

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
7

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