CAS RN: 129397-85-9
BOC-CYS(4-MEBZL)-OL
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.20250413 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS129397-85-9
- Purity/Analytical Methods: >99.0%
129397-85-9 / tert-butyl N-[(2S)-1-hydroxy-3-[(4-methylphenyl)methylsulfanyl]propan-2-yl]carbamate
Basic Information
CAS
129397-85-9
Multi CAS
No
Molecular Formula
C16H25NO3S
Molecular Weight
311.400000
Exact Mass
311.155515
SMILES
CC1=CC=C(C=C1)CSC[C@H](CO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H25NO3S/c1-12-5-7-13(8-6-12)10-21-11-14(9-18)17-15(19)20-16(2,3)4/h5-8,14,18H,9-11H2,1-4H3,(H,17,19)/t14-/m0/s1
InChIKey
OZZBJMHSOZAQBJ-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
87.58
TPSA
58.56
LogP / Solubility
WLOGP
3.11
MLOGP
2.75
XLogP3
2.8
Consensus LogP
2.89
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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