CAS RN: 1159579-44-8
Alstonic acid A
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251226 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1159579-44-8
- Purity/Analytical Methods: >99.0%
1159579-44-8 / 2-[(3R,4S,8S,9S,13R,14R,17R)-4,8,9,13-tetramethyl-3-(2-methyl-1-oxopropan-2-yl)-17-propan-2-yl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]acetic acid
Basic Information
CAS
1159579-44-8
Multi CAS
Yes
Molecular Formula
C30H48O3
Molecular Weight
456.700000
Exact Mass
456.360345
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@H]([C@]4(C)CC(=O)O)C(C)(C)C=O)C)C)C
InChI
InChI=1S/C30H48O3/c1-19(2)20-9-12-24-27(20,5)15-16-29(7)22-10-11-23(26(3,4)18-31)28(6,17-25(32)33)21(22)13-14-30(24,29)8/h18-20,23-24H,9-17H2,1-8H3,(H,32,33)/t20-,23+,24-,27-,28-,29-,30+/m1/s1
InChIKey
WODHWLGTVYKRQF-PWWKQHFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.87
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
133.8
TPSA
54.37
LogP / Solubility
WLOGP
7.69
MLOGP
6.8
XLogP3
7.5
Consensus LogP
7.33
Log S (ESOL)
-7.18
Class (ESOL)
Insoluble
Log S (Ali)
-8.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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