CAS RN: 54910-51-9
(+)-DISPARLURE
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS54910-51-9
- Purity/Analytical Methods: >99.0%
54910-51-9 / (2S,3R)-2-decyl-3-(5-methylhexyl)oxirane
Basic Information
CAS
54910-51-9
Multi CAS
Yes
Molecular Formula
C19H38O
Molecular Weight
282.500000
Exact Mass
282.292266
InChI
InChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19+/m0/s1
InChIKey
HFOFYNMWYRXIBP-RBUKOAKNSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
14
H-bond acceptors
1
Molar refractivity
89.19
TPSA
12.53
LogP / Solubility
WLOGP
6.5
MLOGP
5.73
XLogP3
8.2
Consensus LogP
6.81
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
0.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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