CAS RN: 122266-55-1
BIOTIN-X-NHS, WATER-SOLUBLE, CLEAVABLE
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS122266-55-1
- Purity/Analytical Methods: >99.0%
122266-55-1 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyldisulfanyl]propanoate
Basic Information
CAS
122266-55-1
Multi CAS
No
Molecular Formula
C19H28N4O6S3
Molecular Weight
504.700000
Exact Mass
504.117098
SMILES
C1CC(=O)N(C1=O)OC(=O)CCSSCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
InChI
InChI=1S/C19H28N4O6S3/c24-14(4-2-1-3-13-18-12(11-30-13)21-19(28)22-18)20-8-10-32-31-9-7-17(27)29-23-15(25)5-6-16(23)26/h12-13,18H,1-11H2,(H,20,24)(H2,21,22,28)/t12-,13-,18-/m0/s1
InChIKey
LBEDTGQHCFODEH-LXIYXOSZSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.74
Rotatable bonds
13
H-bond acceptors
9
H-bond donors
3
Molar refractivity
123.68
TPSA
133.91
LogP / Solubility
WLOGP
1.21
MLOGP
1.1
XLogP3
-0.3
Consensus LogP
0.67
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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