CAS RN: 927816-03-3
2-(Dodecylthiocarbonothioylthio)-2-methylpropionic acid 3-azido-1-propanol ester
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS927816-03-3
- Purity/Analytical Methods: >99.0%
927816-03-3 / 3-azidopropyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
Basic Information
CAS
927816-03-3
Multi CAS
No
Molecular Formula
C20H37N3O2S3
Molecular Weight
447.700000
Exact Mass
447.204791
InChI
InChI=1S/C20H37N3O2S3/c1-4-5-6-7-8-9-10-11-12-13-17-27-19(26)28-20(2,3)18(24)25-16-14-15-22-23-21/h4-17H2,1-3H3
InChIKey
HQKDQLOBIDMFQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.9
Rotatable bonds
17
H-bond acceptors
6
Molar refractivity
128.16
TPSA
75.06
LogP / Solubility
WLOGP
7.68
MLOGP
6.79
XLogP3
9.6
Consensus LogP
8.02
Log S (ESOL)
-6.33
Class (ESOL)
Insoluble
Log S (Ali)
-8.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.99
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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