CAS RN: 1450824-22-2
TD 139
Product Availability
Choose a grade to view its available package options.
5 package records2 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251128 | 1mg / 5mg / 10mg | Confirm by inquiry | Shandong | 5-7 business days | Inquiry |
- Product code: starshine_CAS1450824-22-2
- Purity/Analytical Methods: >99.0%
1450824-22-2 / (2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
Basic Information
CAS
1450824-22-2
Multi CAS
No
Molecular Formula
C28H30F2N6O8S
Molecular Weight
648.600000
Exact Mass
648.181389
SMILES
C1=CC(=CC(=C1)F)C2=CN(N=N2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)N5C=C(N=N5)C6=CC(=CC=C6)F)O)CO)O
InChI
InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKey
YGIDGBAHDZEYMT-MQFIMZJJSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
22
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
6
Molar refractivity
152.02
TPSA
201.26
LogP / Solubility
WLOGP
-0.12
MLOGP
-0.06
XLogP3
0.2
Consensus LogP
0.01
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.77
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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