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CAS 504-97-2 Sanshool molecular structure lightbox
CAS RN: 504-97-2

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Batchno.20251012 500g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS504-97-2
  • Purity/Analytical Methods: >99.0%
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504-97-2 / N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide

Standard CAS: 504-97-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
504-97-2
Multi CAS
Yes
Molecular Formula
C16H25NO
Molecular Weight
247.380000
Exact Mass
247.193614
InChI
InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)
InChIKey
SBXYHCVXUCYYJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
1
H-bond donors
1
Molar refractivity
79.32
TPSA
29.1

LogP / Solubility

WLOGP
3.78
MLOGP
3.34
XLogP3
4.2
Consensus LogP
3.77
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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