CAS RN: 186829-25-4
FMOC-CYS(XAN)-OH
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.20250702 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS186829-25-4
- Purity/Analytical Methods: >99.0%
186829-25-4 / (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-xanthen-9-ylsulfanyl)propanoic acid
Basic Information
CAS
186829-25-4
Multi CAS
No
Molecular Formula
C31H25NO5S
Molecular Weight
523.600000
Exact Mass
523.145344
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CSC4C5=CC=CC=C5OC6=CC=CC=C46)C(=O)O
InChI
InChI=1S/C31H25NO5S/c33-30(34)26(18-38-29-23-13-5-7-15-27(23)37-28-16-8-6-14-24(28)29)32-31(35)36-17-25-21-11-3-1-9-19(21)20-10-2-4-12-22(20)25/h1-16,25-26,29H,17-18H2,(H,32,35)(H,33,34)/t26-/m0/s1
InChIKey
XTSQGWFHHHZCOH-SANMLTNESA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
146.89
TPSA
84.86
LogP / Solubility
WLOGP
6.61
MLOGP
5.85
XLogP3
6.1
Consensus LogP
6.19
Log S (ESOL)
-7.25
Class (ESOL)
Insoluble
Log S (Ali)
-8.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.39
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.22
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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