![CAS 60562-11-0 methyl 5-[(1S,2S,5R)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]oct-2-yl]pent anoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/60562-11-0.gif)
CAS RN: 60562-11-0
methyl 5-[(1S,2S,5R)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]oct-2-yl]pent anoate
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS60562-11-0
- Purity/Analytical Methods: >99.0%
60562-11-0 / methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
Basic Information
CAS
60562-11-0
Multi CAS
Yes
Molecular Formula
C11H18N2O3S
Molecular Weight
258.340000
Exact Mass
258.103814
InChI
InChI=1S/C11H18N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h7-8,10H,2-6H2,1H3,(H2,12,13,15)/t7-,8-,10-/m1/s1
InChIKey
BHEWJAXNLVWPSC-NQMVMOMDSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.97
TPSA
67.43
LogP / Solubility
WLOGP
0.89
MLOGP
0.79
XLogP3
0.7
Consensus LogP
0.79
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-3.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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