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CAS 136560-76-4 N-Oleoyl Leucine molecular structure lightbox
CAS RN: 136560-76-4

N-Oleoyl Leucine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250102 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS136560-76-4
  • Purity/Analytical Methods: >99.0%
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136560-76-4 / (2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid

Standard CAS: 136560-76-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136560-76-4
Multi CAS
No
Molecular Formula
C24H45NO3
Molecular Weight
395.600000
Exact Mass
395.339944
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/b12-11-/t22-/m0/s1
InChIKey
UMOAAMQGRRCHPA-GJCOWUBNSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.83
Rotatable bonds
19
H-bond acceptors
2
H-bond donors
2
Molar refractivity
118.47
TPSA
66.4

LogP / Solubility

WLOGP
6.64
MLOGP
5.87
XLogP3
8.3
Consensus LogP
6.94
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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