CAS RN: 1616757-59-5
Caesalpine A
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251106 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1616757-59-5
- Purity/Analytical Methods: >99.0%
1616757-59-5 / methyl (1S,4aR,6S,6aR,7S,11aS,11bS)-6-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
Basic Information
CAS
1616757-59-5
Multi CAS
No
Molecular Formula
C23H32O7
Molecular Weight
420.500000
Exact Mass
420.214803
SMILES
CC(=O)O[C@H]1C[C@@]2([C@]([C@H](CCC2(C)C)O)([C@@H]3[C@@H]1[C@@H](C4=C(C3)OC=C4)C(=O)OC)C)O
InChI
InChI=1S/C23H32O7/c1-12(24)30-16-11-23(27)21(2,3)8-6-17(25)22(23,4)14-10-15-13(7-9-29-15)18(19(14)16)20(26)28-5/h7,9,14,16-19,25,27H,6,8,10-11H2,1-5H3/t14-,16-,17-,18+,19-,22-,23+/m0/s1
InChIKey
UQNOSWRXLARWGA-PYMXQXNBSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
5
Fraction Csp3
0.74
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
2
Molar refractivity
106.4
TPSA
106.2
LogP / Solubility
WLOGP
2.58
MLOGP
2.3
XLogP3
2.4
Consensus LogP
2.43
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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![CAS 1616761-00-2 3-((3R,4R)-3-((2-chloro-7H-pyrrolo[2,3-d]pyriMidin-4-yl)(Methyl)aMino)-4-Methylpiperidin-1-yl)-3-oxopropanenitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32667507.gif)
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