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CAS 217810-46-3 9,16-Dioxo-10,12,14-octadecatrieic acid molecular structure lightbox
CAS RN: 217810-46-3

9,16-Dioxo-10,12,14-octadecatrieic acid

Product Availability

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250730 1mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260414 1mg Out of stock Inquiry
  • Product code: starshine_CAS217810-46-3
  • Purity/Analytical Methods: >99.0%
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217810-46-3 / (10E,12E,14E)-9,16-dioxooctadeca-10,12,14-trienoic acid

Standard CAS: 217810-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217810-46-3
Multi CAS
No
Molecular Formula
C18H26O4
Molecular Weight
306.400000
Exact Mass
306.183109
SMILES
CCC(=O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C18H26O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+
InChIKey
PQPRTPXWQQQKJC-KDXRDGMUSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.5
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.68
TPSA
71.44

LogP / Solubility

WLOGP
4.02
MLOGP
3.55
XLogP3
3.4
Consensus LogP
3.66
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.55
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)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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