CAS RN: 868230-98-2
Phenyl 2-Deoxy-1-thio-2-(2,2,2-trichloroethoxyformamido)-β-D-galactopyranoside
- Product code: SSC-196099
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 | Shenzhen | Inquiry |
868230-98-2 / 2,2,2-trichloroethyl N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl]carbamate
Basic Information
CAS
868230-98-2
Multi CAS
Yes
Molecular Formula
C15H18CL3NO6S
Molecular Weight
446.700000
Exact Mass
444.992042
InChI
InChI=1S/C15H18Cl3NO6S/c16-15(17,18)7-24-14(23)19-10-12(22)11(21)9(6-20)25-13(10)26-8-4-2-1-3-5-8/h1-5,9-13,20-22H,6-7H2,(H,19,23)/t9-,10-,11+,12-,13+/m1/s1
InChIKey
LCQAHPRLLBMKDG-LBELIVKGSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
98.62
TPSA
108.25
LogP / Solubility
WLOGP
1.68
MLOGP
1.51
XLogP3
2.6
Consensus LogP
1.93
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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