CAS RN: 7431-77-8
Sinapine thiocyanate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS7431-77-8
- Purity/Analytical Methods: >99.0%
7431-77-8 / 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium thiocyanate
Basic Information
CAS
7431-77-8
Multi CAS
Yes
Molecular Formula
C17H24N2O5S
Molecular Weight
368.400000
Exact Mass
368.140593
InChI
InChI=1S/C16H23NO5.CHNS/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;2-1-3/h6-7,10-11H,8-9H2,1-5H3;3H
InChIKey
YLELSNOPYHTYTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
97.08
TPSA
88.78
LogP / Solubility
WLOGP
1.69
MLOGP
1.5
XLogP3
1.69
Consensus LogP
1.63
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
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)
-3.77
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
2.5
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