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CAS 78886-66-5 Hydroxy-gamma-Sanshool, Analytical reference molecular structure lightbox
CAS RN: 78886-66-5

Hydroxy-gamma-Sanshool, Analytical reference

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  • Product code: LINH889789
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78886-66-5 / (2E,4E,8Z,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide

Standard CAS: 78886-66-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78886-66-5
Multi CAS
Yes
Molecular Formula
C18H27NO2
Molecular Weight
289.400000
Exact Mass
289.204179
InChI
InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+
InChIKey
CRPPMKFSMRODIQ-JDXPBYPHSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.39
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
2
Molar refractivity
89.92
TPSA
49.33

LogP / Solubility

WLOGP
3.45
MLOGP
3.05
XLogP3
3.5
Consensus LogP
3.33
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03

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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