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CAS 104582-29-8 3-[2-N-(BIOTINYL)AMINOETHYLDITHIO]PROPANOIC ACID molecular structure lightbox
CAS RN: 104582-29-8

3-[2-N-(BIOTINYL)AMINOETHYLDITHIO]PROPANOIC ACID

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250507 100mg In stock Shanghai Inquiry
Batchno.20260401 250mg In stock Shanghai Inquiry
Batchno.20260122 25mg In stock Shanghai Inquiry
Batchno.20250920 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS104582-29-8
  • Purity/Analytical Methods: >99.0%
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104582-29-8 / 3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyldisulfanyl]propanoic acid

LCZC1214 | SCHEMBL13714460 | PD045432

Standard CAS: 104582-29-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104582-29-8
Multi CAS
Yes
Molecular Formula
C15H25N3O4S3
Molecular Weight
407.600000
Exact Mass
407.100720
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCSSCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C15H25N3O4S3/c19-12(16-6-8-25-24-7-5-13(20)21)4-2-1-3-11-14-10(9-23-11)17-15(22)18-14/h10-11,14H,1-9H2,(H,16,19)(H,20,21)(H2,17,18,22)/t10-,11-,14-/m0/s1
InChIKey
LUKYYZVIDAWYMZ-MJVIPROJSA-N
Synonyms
LCZC1214 SCHEMBL13714460 PD045432

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.8
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
4
Molar refractivity
104.14
TPSA
107.53

LogP / Solubility

WLOGP
1.68
MLOGP
1.51
XLogP3
0.3
Consensus LogP
1.16
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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