CAS RN: 18944-28-0
3-KETO-DIHYDROSPHINGOSINE HCL
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS18944-28-0
- Purity/Analytical Methods: >99.0%
18944-28-0 / (2S)-2-amino-1-hydroxyoctadecan-3-one
Basic Information
CAS
18944-28-0
Multi CAS
No
Molecular Formula
C18H37NO2
Molecular Weight
299.500000
Exact Mass
299.282429
SMILES
CCCCCCCCCCCCCCCC(=O)[C@H](CO)N
InChI
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1
InChIKey
KBUNOSOGGAARKZ-KRWDZBQOSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.94
Rotatable bonds
16
H-bond acceptors
3
H-bond donors
2
Molar refractivity
90.38
TPSA
63.32
LogP / Solubility
WLOGP
4.36
MLOGP
3.85
XLogP3
5.7
Consensus LogP
4.64
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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