CAS RN: 2073059-56-8
SBI-993
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2073059-56-8
- Purity/Analytical Methods: >99.0%
2073059-56-8 / N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
Basic Information
CAS
2073059-56-8
Multi CAS
No
Molecular Formula
C23H23N3O5S
Molecular Weight
453.500000
Exact Mass
453.135842
SMILES
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)OCC(=O)N4CCOCC4
InChI
InChI=1S/C23H23N3O5S/c1-29-18-6-2-16(3-7-18)20-15-32-23(24-20)25-22(28)17-4-8-19(9-5-17)31-14-21(27)26-10-12-30-13-11-26/h2-9,15H,10-14H2,1H3,(H,24,25,28)
InChIKey
UKNHANIKZCMGDY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
121.39
TPSA
89.99
LogP / Solubility
WLOGP
3.31
MLOGP
2.94
XLogP3
2.9
Consensus LogP
3.05
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
Class (SILICOS-IT)
Insoluble
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)
-3.14
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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