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CAS 1115-93-1 S-Propylcysteine molecular structure lightbox
CAS RN: 1115-93-1

S-Propylcysteine

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Batchno.20250304 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1115-93-1
  • Purity/Analytical Methods: >99.0%
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1115-93-1 / (2R)-2-amino-3-propylsulfanylpropanoic acid

S-Propylcysteine | DTXSID30912187 | RefChem:931117

Standard CAS: 1115-93-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1115-93-1
Multi CAS
Yes
Molecular Formula
C6H13NO2S
Molecular Weight
163.240000
Exact Mass
163.066700
SMILES
CCCSC[C@@H](C(=O)O)N
InChI
InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
InChIKey
WAAGBMYUYFBZIW-YFKPBYRVSA-N
Synonyms
S-Propylcysteine DTXSID30912187 RefChem:931117 DTXCID601341211 S-Propyl-L-cysteine

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.23
TPSA
63.32

LogP / Solubility

WLOGP
0.54
MLOGP
0.47
XLogP3
-1.8
Consensus LogP
-0.26
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-3.33

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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