Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
154024-76-7 / 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetic acid
Basic Information
CAS
154024-76-7
Multi CAS
No
Molecular Formula
C13H21N3O4S
Molecular Weight
315.390000
Exact Mass
315.125277
SMILES
CN(CC(=O)O)C(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C13H21N3O4S/c1-16(6-11(18)19)10(17)5-3-2-4-9-12-8(7-21-9)14-13(20)15-12/h8-9,12H,2-7H2,1H3,(H,18,19)(H2,14,15,20)/t8-,9-,12-/m0/s1
InChIKey
FCDUPOLHSWBTFL-AUTRQRHGSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.77
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
79.23
TPSA
98.74
LogP / Solubility
WLOGP
0.26
MLOGP
0.24
XLogP3
-0.1
Consensus LogP
0.13
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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
No
Log Kp (skin permeation)
-4.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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