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 | Beijing | Inquiry |
24155-85-9 / 5-methyl-2-sulfanylbenzoic acid
Basic Information
CAS
24155-85-9
Multi CAS
No
Molecular Formula
C8H8O2S
Molecular Weight
168.210000
Exact Mass
168.024501
SMILES
CC1=CC(=C(C=C1)S)C(=O)O
InChI
InChI=1S/C8H8O2S/c1-5-2-3-7(11)6(4-5)8(9)10/h2-4,11H,1H3,(H,9,10)
InChIKey
HIOOFBBNJCVVJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.39
TPSA
37.3
LogP / Solubility
WLOGP
1.98
MLOGP
1.74
XLogP3
2.7
Consensus LogP
2.14
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately 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)
-2.34
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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3β-Hydroxylanosta-8,24-dien-21-oic acid
- CAS RN: 24160-36-9
- Product Code: starshine_CAS24160-36-9
- Purity/Analytical method: >99.0%
