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CAS 115042-85-8 (S)-2-(7′-octenyl) glycine molecular structure lightbox
CAS RN: 115042-85-8

(S)-2-(7′-octenyl) glycine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260202 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS115042-85-8
  • Purity/Analytical Methods: >99.0%
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115042-85-8 / (2S)-2-aminodec-9-enoic acid

(R)-2-aminodec-9-enoic acid | (S)-2-aminodec-9-enoic acid | SCHEMBL17131071

Standard CAS: 115042-85-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115042-85-8
Multi CAS
Yes
Molecular Formula
C10H19NO2
Molecular Weight
185.260000
Exact Mass
185.141579
SMILES
C=CCCCCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C10H19NO2/c1-2-3-4-5-6-7-8-9(11)10(12)13/h2,9H,1,3-8,11H2,(H,12,13)/t9-/m0/s1
InChIKey
XDHWDJVNBSJHRY-VIFPVBQESA-N
Synonyms
(R)-2-aminodec-9-enoic acid (S)-2-aminodec-9-enoic acid SCHEMBL17131071 AB86849 AB87086

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.7
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.51
TPSA
63.32

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
0.1
Consensus LogP
1.24
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.42
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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