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CAS 159407-19-9 Phenyl 4,6-O-Benzylidene-1-thio-a-D-mannopyranoside molecular structure lightbox
CAS RN: 159407-19-9

Phenyl 4,6-O-Benzylidene-1-thio-a-D-mannopyranoside

  • Product code: SSC-067391
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 159407-19-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

159407-19-9 / (4aR,6R,7S,8R,8aS)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

Standard CAS: 159407-19-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159407-19-9
Multi CAS
No
Molecular Formula
C19H20O5S
Molecular Weight
360.400000
Exact Mass
360.103145
SMILES
C1[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)SC3=CC=CC=C3)O)O)OC(O1)C4=CC=CC=C4
InChI
InChI=1S/C19H20O5S/c20-15-16(21)19(25-13-9-5-2-6-10-13)23-14-11-22-18(24-17(14)15)12-7-3-1-4-8-12/h1-10,14-21H,11H2/t14-,15-,16+,17-,18-,19-/m1/s1
InChIKey
BDNIQCYVYFGHSI-RPVYPSMYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
92.98
TPSA
68.15

LogP / Solubility

WLOGP
2.34
MLOGP
2.08
XLogP3
2.2
Consensus LogP
2.21
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
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
No
Log Kp (skin permeation)
-3.26

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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