CAS RN: 158205-05-1
L-745337
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251124 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS158205-05-1
- Purity/Analytical Methods: >99.0%
158205-05-1 / N-[6-(2,4-difluorophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]methanesulfonamide
Basic Information
CAS
158205-05-1
Multi CAS
No
Molecular Formula
C16H13F2NO3S2
Molecular Weight
369.400000
Exact Mass
369.030492
SMILES
CS(=O)(=O)NC1=C(C=C2C(=C1)CCC2=O)SC3=C(C=C(C=C3)F)F
InChI
InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
InChIKey
HDUWKQUHMUSICC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
88.04
TPSA
63.24
LogP / Solubility
WLOGP
3.62
MLOGP
3.2
XLogP3
2.9
Consensus LogP
3.24
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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