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CAS 21788-37-4 1H-Thieno[3,4-d]imidazole-4-valeric acid, hexahydro-2-oxo-, stereoisomer (8CI) molecular structure lightbox
CAS RN: 21788-37-4

1H-Thieno[3,4-d]imidazole-4-valeric acid, hexahydro-2-oxo-, stereoisomer (8CI)

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  • Product code: starshine_CAS21788-37-4
  • Purity/Analytical Methods: >99.0%
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21788-37-4 / 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

Standard CAS: 21788-37-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21788-37-4
Multi CAS
No
Molecular Formula
C10H16N2O3S
Molecular Weight
244.310000
Exact Mass
244.088164
SMILES
C1[C@@H]2[C@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m1/s1
InChIKey
YBJHBAHKTGYVGT-ZXFLCMHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
61.59
TPSA
78.43

LogP / Solubility

WLOGP
0.8
MLOGP
0.71
XLogP3
0.3
Consensus LogP
0.6
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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