CAS RN: 1338540-55-8
OTS514
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250605 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS1338540-55-8
- Purity/Analytical Methods: >99.0%
1338540-55-8 / 9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
Basic Information
CAS
1338540-55-8
Multi CAS
No
Molecular Formula
C20H18N2O2S
Molecular Weight
350.400000
Exact Mass
350.108899
SMILES
C[C@@H](CN)C1=CC=C(C=C1)C2=C(C=CC3=C2C4=C(C(=O)N3)SC=C4)O
InChI
InChI=1S/C20H18N2O2S/c1-11(10-21)12-2-4-13(5-3-12)17-16(23)7-6-15-18(17)14-8-9-25-19(14)20(24)22-15/h2-9,11,23H,10,21H2,1H3,(H,22,24)/t11-/m0/s1
InChIKey
GBOYXCBUDIJBBZ-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
19
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
104.52
TPSA
79.11
LogP / Solubility
WLOGP
4.18
MLOGP
3.69
XLogP3
3.4
Consensus LogP
3.76
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble
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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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