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CAS 13060-14-5 Yangambin molecular structure lightbox
CAS RN: 13060-14-5

Yangambin

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Batchno.20260502 5mg Out of stock Inquiry
  • Product code: starshine_CAS13060-14-5
  • Purity/Analytical Methods: >99.0%
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13060-14-5 / (3S,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

Standard CAS: 13060-14-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13060-14-5
Multi CAS
No
Molecular Formula
C24H30O8
Molecular Weight
446.500000
Exact Mass
446.194068
SMILES
COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC
InChI
InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1
InChIKey
HRLFUIXSXUASEX-RZTYQLBFSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
116.56
TPSA
73.84

LogP / Solubility

WLOGP
3.81
MLOGP
3.39
XLogP3
2.9
Consensus LogP
3.37
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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