CAS RN: 1219484-98-6
1-desoxyMethylsphinganine (M17:0)
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1219484-98-6
- Purity/Analytical Methods: >99.0%
1219484-98-6 / (2R)-1-aminoheptadecan-2-ol
Basic Information
CAS
1219484-98-6
Multi CAS
No
Molecular Formula
C17H37NO
Molecular Weight
271.500000
Exact Mass
271.287515
SMILES
CCCCCCCCCCCCCCC[C@H](CN)O
InChI
InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3/t17-/m1/s1
InChIKey
UGVBFHUWZNNKIK-QGZVFWFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
1
Rotatable bonds
15
H-bond acceptors
2
H-bond donors
2
Molar refractivity
85.37
TPSA
46.25
LogP / Solubility
WLOGP
4.79
MLOGP
4.22
XLogP3
6.4
Consensus LogP
5.14
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.2
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)
-0.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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