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CAS 1895916-79-6 9-SAHSA molecular structure lightbox
CAS RN: 1895916-79-6

9-SAHSA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250905 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1895916-79-6
  • Purity/Analytical Methods: >99.0%
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1895916-79-6 / 9-octadecanoyloxyoctadecanoic acid

Standard CAS: 1895916-79-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1895916-79-6
Multi CAS
No
Molecular Formula
C36H70O4
Molecular Weight
566.900000
Exact Mass
566.527411
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O
InChI
InChI=1S/C36H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)
InChIKey
NQJLCZWOOVLQNP-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.94
Rotatable bonds
33
H-bond acceptors
3
H-bond donors
1
Molar refractivity
171.99
TPSA
63.6

LogP / Solubility

WLOGP
12.12
MLOGP
10.71
XLogP3
15.3
Consensus LogP
12.71
Log S (ESOL)
-8.81
Class (ESOL)
Insoluble
Log S (Ali)
-12.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.36
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.42

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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