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CAS 160390-90-9 N-BIOTINYL GLYCINE molecular structure lightbox
CAS RN: 160390-90-9

N-BIOTINYL GLYCINE

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3 package records0 with current stock1 grade group
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  • Product code: starshine_CAS160390-90-9
  • Purity/Analytical Methods: >99.0%
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160390-90-9 / 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetic acid

Standard CAS: 160390-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160390-90-9
Multi CAS
No
Molecular Formula
C12H19N3O4S
Molecular Weight
301.360000
Exact Mass
301.109627
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCC(=O)O)NC(=O)N2
InChI
InChI=1S/C12H19N3O4S/c16-9(13-5-10(17)18)4-2-1-3-8-11-7(6-20-8)14-12(19)15-11/h7-8,11H,1-6H2,(H,13,16)(H,17,18)(H2,14,15,19)/t7-,8-,11-/m0/s1
InChIKey
CCNCEKNYUXATHY-LAEOZQHASA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
74.6
TPSA
107.53

LogP / Solubility

WLOGP
-0.09
MLOGP
-0.06
XLogP3
-0.3
Consensus LogP
-0.15
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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