CAS RN: 91000-11-2
N-(4-AMINOBUTYL)-3-(4-HYDROXY-3-METHOXYPHENYL)ACRYLAMIDE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS91000-11-2
- Purity/Analytical Methods: >99.0%
91000-11-2 / N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Basic Information
CAS
91000-11-2
Multi CAS
Yes
Molecular Formula
C14H20N2O3
Molecular Weight
264.320000
Exact Mass
264.147393
InChI
InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)
InChIKey
SFUVCMKSYKHYLD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
74.99
TPSA
84.58
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
1
Consensus LogP
1.13
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.27
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- CAS RN: 91004-61-4
- Product Code: starshine_CAS91004-61-4
- Purity/Analytical method: >99.0%
