![CAS 190598-55-1 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester, (3aS,4S,6aR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/190598-55-1.gif)
CAS RN: 190598-55-1
1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester, (3aS,4S,6aR)-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS190598-55-1
- Purity/Analytical Methods: >99.0%
190598-55-1 / 1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
Basic Information
CAS
190598-55-1
Multi CAS
No
Molecular Formula
C14H19N3O8S2
Molecular Weight
421.500000
Exact Mass
421.061357
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O)NC(=O)N2
InChI
InChI=1S/C14H19N3O8S2/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12/h7-9,12H,1-6H2,(H2,15,16,21)(H,22,23,24)/t7-,8-,9?,12-/m0/s1
InChIKey
YCZTUBHUGXHSKE-VVCAKUBGSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.71
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
3
Molar refractivity
91.86
TPSA
159.18
LogP / Solubility
WLOGP
-0.81
MLOGP
-0.69
XLogP3
-0.7
Consensus LogP
-0.73
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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