CAS RN: 202284-85-3
N-BUTYRYL-L-HOMOCYSTEINE THIOLACTONE
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS202284-85-3
- Purity/Analytical Methods: >99.0%
202284-85-3 / N-[(3S)-2-oxothiolan-3-yl]butanamide
Basic Information
CAS
202284-85-3
Multi CAS
No
Molecular Formula
C8H13NO2S
Molecular Weight
187.260000
Exact Mass
187.066700
SMILES
CCCC(=O)N[C@H]1CCSC1=O
InChI
InChI=1S/C8H13NO2S/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
InChIKey
IMJUOGHALGXOSS-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.92
TPSA
46.17
LogP / Solubility
WLOGP
0.93
MLOGP
0.82
XLogP3
0.5
Consensus LogP
0.75
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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