CAS RN: 873694-46-3
DeMethylcarolignan E
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250618 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS873694-46-3
- Purity/Analytical Methods: >99.0%
873694-46-3 / 3-[3-hydroxy-4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Basic Information
CAS
873694-46-3
Multi CAS
Yes
Molecular Formula
C39H40O13
Molecular Weight
716.700000
Exact Mass
716.246891
InChI
InChI=1S/C39H40O13/c1-47-33-20-25(6-12-28(33)40)9-16-37(44)50-18-4-5-24-8-15-32(31(43)19-24)52-36(39(46)27-11-14-30(42)35(22-27)49-3)23-51-38(45)17-10-26-7-13-29(41)34(21-26)48-2/h6-17,19-22,36,39-43,46H,4-5,18,23H2,1-3H3/b16-9+,17-10+/t36-,39-/m0/s1
InChIKey
GSGRJWMOIKUHLN-DZOJLRKVSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
24
Fraction Csp3
0.23
Rotatable bonds
17
H-bond acceptors
13
H-bond donors
5
Molar refractivity
189.77
TPSA
190.67
LogP / Solubility
WLOGP
5.46
MLOGP
4.87
XLogP3
5.9
Consensus LogP
5.41
Log S (ESOL)
-6.94
Class (ESOL)
Insoluble
Log S (Ali)
-9.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.89
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)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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