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CAS 2420-36-2 3-Hydroxyoctadecanoic acid methyl ester molecular structure lightbox
CAS RN: 2420-36-2

3-Hydroxyoctadecanoic acid methyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251008 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2420-36-2
  • Purity/Analytical Methods: >99.0%
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2420-36-2 / methyl 3-hydroxyoctadecanoate

Standard CAS: 2420-36-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2420-36-2
Multi CAS
No
Molecular Formula
C19H38O3
Molecular Weight
314.500000
Exact Mass
314.282095
SMILES
CCCCCCCCCCCCCCCC(CC(=O)OC)O
InChI
InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19(21)22-2/h18,20H,3-17H2,1-2H3
InChIKey
XIGHAQIRKIFLFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.95
Rotatable bonds
16
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.95
TPSA
46.53

LogP / Solubility

WLOGP
5.39
MLOGP
4.76
XLogP3
7.2
Consensus LogP
5.78
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.81

Drug-likeness / Medicinal Chemistry

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

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