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CAS 135447-73-3 N-BIOTINYL-12-AMINODODECANOIC ACID molecular structure lightbox
CAS RN: 135447-73-3

N-BIOTINYL-12-AMINODODECANOIC ACID

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7 package records7 with current stock3 grade groups
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Batchno.20250923 1mg In stock Inquiry
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Batchno.20250805 1mg / 5mg / 25mg Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS135447-73-3
  • Purity/Analytical Methods: >99.0%
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135447-73-3 / 12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoic acid

Standard CAS: 135447-73-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135447-73-3
Multi CAS
No
Molecular Formula
C22H39N3O4S
Molecular Weight
441.600000
Exact Mass
441.266128
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCCCCCCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C22H39N3O4S/c26-19(13-10-9-12-18-21-17(16-30-18)24-22(29)25-21)23-15-11-7-5-3-1-2-4-6-8-14-20(27)28/h17-18,21H,1-16H2,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18-,21-/m0/s1
InChIKey
ALIFRMFPRBTNNH-WFXMLNOXSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.86
Rotatable bonds
17
H-bond acceptors
4
H-bond donors
4
Molar refractivity
120.77
TPSA
107.53

LogP / Solubility

WLOGP
3.81
MLOGP
3.39
XLogP3
3.9
Consensus LogP
3.7
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.74
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

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

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