CAS RN: 2238-90-6
PSYCHOSINE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS2238-90-6
- Purity/Analytical Methods: >99.0%
2238-90-6 / (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
2238-90-6
Multi CAS
No
Molecular Formula
C24H47NO7
Molecular Weight
461.600000
Exact Mass
461.335253
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O
InChI
InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1
InChIKey
HHJTWTPUPVQKNA-PIIMIWFASA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.92
Rotatable bonds
18
H-bond acceptors
8
H-bond donors
6
Molar refractivity
123.92
TPSA
145.63
LogP / Solubility
WLOGP
1.75
MLOGP
1.57
XLogP3
3.7
Consensus LogP
2.34
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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