CAS RN: 145382-68-9
Sideroxylonal A
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260504 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS145382-68-9
- Purity/Analytical Methods: >99.0%
145382-68-9 / (2R,3R,4S)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde
Basic Information
CAS
145382-68-9
Multi CAS
No
Molecular Formula
C26H28O10
Molecular Weight
500.500000
Exact Mass
500.168247
SMILES
CC(C)C[C@H]1[C@H]([C@@H](OC2=C(C(=C(C(=C12)O)C=O)O)C=O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)C
InChI
InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17+,26+/m0/s1
InChIKey
PHQDMQGEKNBIPF-FLFOAQQMSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
5
Molar refractivity
126.65
TPSA
178.66
LogP / Solubility
WLOGP
4
MLOGP
3.56
XLogP3
5
Consensus LogP
4.19
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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