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CAS 141947-42-4 (3R,10S,8E)-10-Hydroperoxy-1,8-heptadecadiene-4,6-diyn-3-ol molecular structure lightbox
CAS RN: 141947-42-4

(3R,10S,8E)-10-Hydroperoxy-1,8-heptadecadiene-4,6-diyn-3-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260519 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS141947-42-4
  • Purity/Analytical Methods: >99.0%
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141947-42-4 / (3R,8E,10S)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol

Standard CAS: 141947-42-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141947-42-4
Multi CAS
No
Molecular Formula
C17H24O3
Molecular Weight
276.400000
Exact Mass
276.172545
SMILES
CCCCCCC[C@@H](/C=C/C#CC#C[C@@H](C=C)O)OO
InChI
InChI=1S/C17H24O3/c1-3-5-6-7-11-14-17(20-19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17+/m1/s1
InChIKey
SYNBBWLEYQBFQT-ODQHEUEKSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.77
TPSA
49.69

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
4.3
Consensus LogP
3.52
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

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

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