CAS RN: 21306-65-0
NPD-123
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251226 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS21306-65-0
- Purity/Analytical Methods: >99.0%
21306-65-0 / 4-methyl-N-[methyl-(4-phenylmethoxyphenyl)-lambda4-sulfanylidene]benzenesulfonamide
Basic Information
CAS
21306-65-0
Multi CAS
No
Molecular Formula
C21H21NO3S2
Molecular Weight
399.500000
Exact Mass
399.096286
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N=S(C)C2=CC=C(C=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3
InChIKey
IMUPOWQOXOCVBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
109.56
TPSA
55.73
LogP / Solubility
WLOGP
4.75
MLOGP
4.21
XLogP3
5.9
Consensus LogP
4.95
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.92
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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