CAS RN: 162758-04-5
N-Biotinylaminoethyl Methanethiosulfonate
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS162758-04-5
- Purity/Analytical Methods: >99.0%
162758-04-5 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylsulfonylsulfanylethyl)pentanamide
Basic Information
CAS
162758-04-5
Multi CAS
No
Molecular Formula
C13H23N3O4S3
Molecular Weight
381.500000
Exact Mass
381.085070
SMILES
CS(=O)(=O)SCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C13H23N3O4S3/c1-23(19,20)22-7-6-14-11(17)5-3-2-4-10-12-9(8-21-10)15-13(18)16-12/h9-10,12H,2-8H2,1H3,(H,14,17)(H2,15,16,18)/t9-,10-,12-/m0/s1
InChIKey
CQPWMXNDGWWWHG-NHCYSSNCSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.85
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
94.27
TPSA
104.37
LogP / Solubility
WLOGP
0.52
MLOGP
0.48
XLogP3
-0.1
Consensus LogP
0.3
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly 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)
-4.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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