CAS RN: 1246304-34-6
D-erythro-sphingosine-d7
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1246304-34-6
- Purity/Analytical Methods: >99.0%
1246304-34-6 / (E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuteriooctadec-4-ene-1,3-diol
Basic Information
CAS
1246304-34-6
Multi CAS
No
Molecular Formula
C18H37NO2
Molecular Weight
306.500000
Exact Mass
306.326367
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
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/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1/i1D3,2D2,3D2
InChIKey
WWUZIQQURGPMPG-AVMMVCTPSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.89
Rotatable bonds
15
H-bond acceptors
3
H-bond donors
3
Molar refractivity
91.29
TPSA
66.48
LogP / Solubility
WLOGP
3.92
MLOGP
3.47
XLogP3
5.3
Consensus LogP
4.23
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.66
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)
-1.76
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
3.5
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