CAS RN: 114531-28-1
Spiramine A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS114531-28-1
- Purity/Analytical Methods: >99.0%
114531-28-1 / [(1R,2R,3S,5S,7R,8R,12R,13R,18R,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-yl] acetate
Spiramine A | [(1R,2R,3S,5S,7R,8R,12R,13R,18R,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-yl] acetate | C08709
Basic Information
CAS
114531-28-1
Multi CAS
Yes
Molecular Formula
C24H33NO4
Molecular Weight
399.500000
Exact Mass
399.240959
SMILES
CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]13[C@@H](C2)[C@]45CCC[C@@]6([C@H]4C[C@H]3O[C@H]5N7[C@@H]6OCC7)C
InChI
InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+/m0/s1
InChIKey
ZPELMDXCJZDIBP-OWOZRORESA-N
Synonyms
Spiramine A
[(1R,2R,3S,5S,7R,8R,12R,13R,18R,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-yl] acetate
C08709
CHEBI:9235
SCHEMBL27713767
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
105.56
TPSA
48
LogP / Solubility
WLOGP
3.48
MLOGP
3.09
XLogP3
3.5
Consensus LogP
3.36
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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