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CAS 142439-92-7 BIOTIN DISULFIDE N-HYDROXY-SUCCINIMIDE ESTER molecular structure lightbox
CAS RN: 142439-92-7

BIOTIN DISULFIDE N-HYDROXY-SUCCINIMIDE ESTER

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Batchno.20250927 10mg Out of stock Inquiry
  • Product code: starshine_CAS142439-92-7
  • Purity/Analytical Methods: >99.0%
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142439-92-7 / (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylamino]-3-oxopropyl]disulfanyl]propanoate

Standard CAS: 142439-92-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142439-92-7
Multi CAS
No
Molecular Formula
C22H33N5O7S3
Molecular Weight
575.700000
Exact Mass
575.154212
SMILES
C1CC(=O)N(C1=O)OC(=O)CCSSCCC(=O)NCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
InChI
InChI=1S/C22H33N5O7S3/c28-16(4-2-1-3-15-21-14(13-35-15)25-22(33)26-21)23-9-10-24-17(29)7-11-36-37-12-8-20(32)34-27-18(30)5-6-19(27)31/h14-15,21H,1-13H2,(H,23,28)(H,24,29)(H2,25,26,33)/t14-,15-,21-/m0/s1
InChIKey
LWPHUVGDBNUVHA-GXZWQRSESA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.73
Rotatable bonds
16
H-bond acceptors
10
H-bond donors
4
Molar refractivity
141.31
TPSA
163.01

LogP / Solubility

WLOGP
0.71
MLOGP
0.67
XLogP3
-1
Consensus LogP
0.13
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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