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CAS 191545-08-1 12-CIS,15-CIS-HENEICOSADIENOIC ACID molecular structure lightbox
CAS RN: 191545-08-1

12-CIS,15-CIS-HENEICOSADIENOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260124 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS191545-08-1
  • Purity/Analytical Methods: >99.0%
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191545-08-1 / (12Z,15Z)-henicosa-12,15-dienoic acid

Standard CAS: 191545-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191545-08-1
Multi CAS
No
Molecular Formula
C21H38O2
Molecular Weight
322.500000
Exact Mass
322.287180
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCC(=O)O
InChI
InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,22,23)/b7-6-,10-9-
InChIKey
TZOLQRQTGDCGPQ-HZJYTTRNSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.76
Rotatable bonds
17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
100.84
TPSA
37.3

LogP / Solubility

WLOGP
7.05
MLOGP
6.22
XLogP3
7.5
Consensus LogP
6.92
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.65
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
No
Log Kp (skin permeation)
0.32

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
2.5

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