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CAS 1354638-93-9 Araliadiol molecular structure lightbox
CAS RN: 1354638-93-9

Araliadiol

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250110 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS1354638-93-9
  • Purity/Analytical Methods: >99.0%
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1354638-93-9 / (3S,8R,9Z)-pentadeca-1,9-dien-4,6-diyne-3,8-diol

Standard CAS: 1354638-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354638-93-9
Multi CAS
No
Molecular Formula
C15H20O2
Molecular Weight
232.320000
Exact Mass
232.146330
SMILES
CCCCC/C=C\[C@H](C#CC#C[C@H](C=C)O)O
InChI
InChI=1S/C15H20O2/c1-3-5-6-7-8-12-15(17)13-10-9-11-14(16)4-2/h4,8,12,14-17H,2-3,5-7H2,1H3/b12-8-/t14-,15+/m0/s1
InChIKey
KZRIUXSFFOWKRO-USJBSMOHSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
71.04
TPSA
40.46

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
3.3
Consensus LogP
2.38
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-2.69

Drug-likeness / Medicinal Chemistry

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

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