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CAS 17946-87-1 Leucodin molecular structure lightbox
CAS RN: 17946-87-1

Leucodin

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  • Product code: starshine_CAS17946-87-1
  • Purity/Analytical Methods: >99.0%
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17946-87-1 / (3S,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

Standard CAS: 17946-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17946-87-1
Multi CAS
No
Molecular Formula
C15H18O3
Molecular Weight
246.300000
Exact Mass
246.125594
SMILES
C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C
InChI
InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1
InChIKey
BJPSSVHNEGMBDQ-NUZBWSBOSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.6
H-bond acceptors
3
Molar refractivity
66.72
TPSA
43.37

LogP / Solubility

WLOGP
2.42
MLOGP
2.13
XLogP3
1.6
Consensus LogP
2.05
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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