CAS RN: 908007-17-0
N-(3-Azidopropyl)biotinamide (2mg×5)
Product Availability
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5 package records4 with current stock2 grade groups
- Product code: ICTA3420
908007-17-0 / 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-azidopropyl)pentanamide
Basic Information
CAS
908007-17-0
Multi CAS
Yes
Molecular Formula
C13H22N6O2S
Molecular Weight
326.420000
Exact Mass
326.152495
InChI
InChI=1S/C13H22N6O2S/c14-19-16-7-3-6-15-11(20)5-2-1-4-10-12-9(8-22-10)17-13(21)18-12/h9-10,12H,1-8H2,(H,15,20)(H2,17,18,21)/t9-,10?,12-/m0/s1
InChIKey
SWODDJWJUGOAQB-VULFSTHESA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.85
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
85.6
TPSA
118.99
LogP / Solubility
WLOGP
1.53
MLOGP
1.36
XLogP3
1.3
Consensus LogP
1.4
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
