CAS RN: 1259389-38-2
AMG 837 (calciuM hydrate)
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250528 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1259389-38-2
- Purity/Analytical Methods: >99.0%
1259389-38-2 / calcium;bis((3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoate);hydrate
Basic Information
CAS
1259389-38-2
Multi CAS
No
Molecular Formula
C52H42CaF6O7
Molecular Weight
933.000000
Exact Mass
932.246064
SMILES
CC#C[C@@H](CC(=O)[O-])C1=CC=C(C=C1)OCC2=CC(=CC=C2)C3=CC=C(C=C3)C(F)(F)F.CC#C[C@@H](CC(=O)[O-])C1=CC=C(C=C1)OCC2=CC(=CC=C2)C3=CC=C(C=C3)C(F)(F)F.O.[Ca+2]
InChI
InChI=1S/2C26H21F3O3.Ca.H2O/c2*1-2-4-21(16-25(30)31)20-9-13-24(14-10-20)32-17-18-5-3-6-22(15-18)19-7-11-23(12-8-19)26(27,28)29;;/h2*3,5-15,21H,16-17H2,1H3,(H,30,31);;1H2/q;;+2;/p-2/t2*21-;;/m00../s1
InChIKey
QDINKBCSIAWNMP-XYDYARRRSA-L
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
36
Fraction Csp3
0.19
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
1
Molar refractivity
236.31
TPSA
130.22
LogP / Solubility
WLOGP
9.19
MLOGP
8.18
XLogP3
9.19
Consensus LogP
8.85
Log S (ESOL)
-10.89
Class (ESOL)
Insoluble
Log S (Ali)
-13.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.89
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
6.5
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