CAS RN: 20279-06-5

HOMODIHYDROCAPSAICIN

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  • Product code: starshine_CAS20279-06-5
  • Purity/Analytical Methods: >99.0%
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20279-06-5 / N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide

Standard CAS: 20279-06-5 Multi CAS: No

Basic Information

CAS
20279-06-5
Multi CAS
No
Molecular Formula
C19H31NO3
Molecular Weight
321.500000
Exact Mass
321.230394
SMILES
CC(C)CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C19H31NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22)
InChIKey
AKDLSISGGARWFP-UHFFFAOYSA-N

Physical Properties

Melting Point
70 - 71 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
2
Molar refractivity
93.66
TPSA
58.56

LogP / Solubility

WLOGP
4.4
MLOGP
3.89
XLogP3
5
Consensus LogP
4.43
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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