![CAS 257292-29-8 3-[7-(2,4-DIMETHOXYPHENYL)-2,3,6,7-TETRAHYDRO-1,4-THIAZEPIN-5-YL]-4-HYDROXY-6-METHYL-2H-PYRAN-2-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/257292-29-8.gif)
CAS RN: 257292-29-8
3-[7-(2,4-DIMETHOXYPHENYL)-2,3,6,7-TETRAHYDRO-1,4-THIAZEPIN-5-YL]-4-HYDROXY-6-METHYL-2H-PYRAN-2-ONE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS257292-29-8
- Purity/Analytical Methods: >99.0%
257292-29-8 / 3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
Basic Information
CAS
257292-29-8
Multi CAS
No
Molecular Formula
C19H21NO5S
Molecular Weight
375.400000
Exact Mass
375.114044
SMILES
CC1=CC(=C(C(=O)O1)C2=NCCSC(C2)C3=C(C=C(C=C3)OC)OC)O
InChI
InChI=1S/C19H21NO5S/c1-11-8-15(21)18(19(22)25-11)14-10-17(26-7-6-20-14)13-5-4-12(23-2)9-16(13)24-3/h4-5,8-9,17,21H,6-7,10H2,1-3H3
InChIKey
NHFIAAAMCYVRIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
102.15
TPSA
81.26
LogP / Solubility
WLOGP
3.34
MLOGP
2.96
XLogP3
2.2
Consensus LogP
2.83
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.64
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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![CAS 257862-97-8 1-(5-METHYLAMINO-[1,2,4]THIADIAZOL-3-YL)-PROPAN-2-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/257862-97-8.gif)
