CAS RN: 755002-33-6
4-Methylphenyl 4,6-O-benzylidene-1-thio-α-D-mannopyranoside
- Product code: SSC-184957
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 | Shanghai | Inquiry |
755002-33-6 / 6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
Basic Information
CAS
755002-33-6
Multi CAS
Yes
Molecular Formula
C20H22O5S
Molecular Weight
374.500000
Exact Mass
374.118795
InChI
InChI=1S/C20H22O5S/c1-12-7-9-14(10-8-12)26-20-17(22)16(21)18-15(24-20)11-23-19(25-18)13-5-3-2-4-6-13/h2-10,15-22H,11H2,1H3
InChIKey
XIHVGCBDTUPQRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
97.72
TPSA
68.15
LogP / Solubility
WLOGP
2.65
MLOGP
2.35
XLogP3
2.6
Consensus LogP
2.53
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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