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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
537017-56-4 / 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Basic Information
CAS
537017-56-4
Multi CAS
Yes
Molecular Formula
C15H12CLN3O3S
Molecular Weight
349.800000
Exact Mass
349.028790
InChI
InChI=1S/C15H12ClN3O3S/c16-11-5-3-10(4-6-11)14-17-18-15(23-9-13(20)21)19(14)8-12-2-1-7-22-12/h1-7H,8-9H2,(H,20,21)
InChIKey
GSUHRTPRFGKPIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
86.64
TPSA
81.15
LogP / Solubility
WLOGP
3.42
MLOGP
3.02
XLogP3
2.9
Consensus LogP
3.11
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS537031-78-0
- Purity/Analytical method: >99.0%
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