CAS RN: 1384426-12-3
NT 157
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250924 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250221 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260701 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20260501 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20260623 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250831 | 5mg | In stock | Shanghai | Inquiry |
- Product code: ICTN1168
- Purity/Analytical Methods: >97.0%(HPLC)
1384426-12-3 / (E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide
Basic Information
CAS
1384426-12-3
Multi CAS
No
Molecular Formula
C16H14BrNO5S
Molecular Weight
412.300000
Exact Mass
410.977610
SMILES
C1=C(C=C(C(=C1O)O)O)CNC(=S)/C=C/C2=CC(=C(C(=C2)Br)O)O
InChI
InChI=1S/C16H14BrNO5S/c17-10-3-8(4-11(19)15(10)22)1-2-14(24)18-7-9-5-12(20)16(23)13(21)6-9/h1-6,19-23H,7H2,(H,18,24)/b2-1+
InChIKey
NIPUPOUEGOSAAO-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
6
Molar refractivity
97.38
TPSA
113.18
LogP / Solubility
WLOGP
3.11
MLOGP
2.76
XLogP3
2.6
Consensus LogP
2.82
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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