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CAS 21956-47-8 littorine molecular structure lightbox
CAS RN: 21956-47-8

littorine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260622 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS21956-47-8
  • Purity/Analytical Methods: >99.0%
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21956-47-8 / [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenylpropanoate

Standard CAS: 21956-47-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21956-47-8
Multi CAS
No
Molecular Formula
C17H23NO3
Molecular Weight
289.400000
Exact Mass
289.167794
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)O
InChI
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1
InChIKey
FNRXUEYLFZLOEZ-VFSICIBPSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.84
TPSA
49.77

LogP / Solubility

WLOGP
1.76
MLOGP
1.56
XLogP3
2.7
Consensus LogP
2.01
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6

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