CAS RN: 216758-20-2
N-(5-ADAMANTANE-1-YL-METHOXY)-PENTYL-DEOXYNOJIRIMYCIN
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- Product code: starshine_CAS216758-20-2
- Purity/Analytical Methods: >99.0%
216758-20-2 / (2R,3R,4R,5S)-1-[5-(1-adamantylmethoxy)pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Basic Information
CAS
216758-20-2
Multi CAS
No
Molecular Formula
C22H39NO5
Molecular Weight
397.500000
Exact Mass
397.282823
SMILES
C1[C@@H]([C@H]([C@@H]([C@H](N1CCCCCOCC23CC4CC(C2)CC(C4)C3)CO)O)O)O
InChI
InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20-,21-,22?/m1/s1
InChIKey
XVYLNHVEAOOEGI-FAIWKWDXSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
1
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
4
Molar refractivity
105.74
TPSA
93.39
LogP / Solubility
WLOGP
1.15
MLOGP
1.03
XLogP3
1.9
Consensus LogP
1.36
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble
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)
-4.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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