CAS RN: 887405-37-0
CHEMBRDG-BB 4015491
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.20251115 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS887405-37-0
- Purity/Analytical Methods: >99.0%
887405-37-0 / 4-(3-hydroxyprop-1-ynyl)thiophene-2-carbaldehyde
Basic Information
CAS
887405-37-0
Multi CAS
No
Molecular Formula
C8H6O2S
Molecular Weight
166.200000
Exact Mass
166.008851
InChI
InChI=1S/C8H6O2S/c9-3-1-2-7-4-8(5-10)11-6-7/h4-6,9H,3H2
InChIKey
OHLMKJIMVBAUNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.67
TPSA
37.3
LogP / Solubility
WLOGP
0.9
MLOGP
0.79
XLogP3
0.9
Consensus LogP
0.86
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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