CAS RN: 171189-35-8
L-Proline, 4-mercapto-, cis- (9CI)
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS171189-35-8
- Purity/Analytical Methods: >99.0%
171189-35-8 / (2S,4S)-4-sulfanylpyrrolidine-2-carboxylic acid
Basic Information
CAS
171189-35-8
Multi CAS
No
Molecular Formula
C5H9NO2S
Molecular Weight
147.200000
Exact Mass
147.035400
SMILES
C1[C@@H](CN[C@@H]1C(=O)O)S
InChI
InChI=1S/C5H9NO2S/c7-5(8)4-1-3(9)2-6-4/h3-4,6,9H,1-2H2,(H,7,8)/t3-,4-/m0/s1
InChIKey
OYNANFOWNSGDJL-IMJSIDKUSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
36.82
TPSA
49.33
LogP / Solubility
WLOGP
-0.27
MLOGP
-0.24
XLogP3
-2.4
Consensus LogP
-0.97
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-0.57
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.51
Class (SILICOS-IT)
Very 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)
-3.81
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
2.5
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