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CAS 21852-80-2 1,9-Heptadecadiene-4,6-diyn-3-ol molecular structure lightbox
CAS RN: 21852-80-2

1,9-Heptadecadiene-4,6-diyn-3-ol

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Batchno.20251019 10mg Out of stock Inquiry
  • Product code: starshine_CAS21852-80-2
  • Purity/Analytical Methods: >99.0%
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21852-80-2 / (3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol

Standard CAS: 21852-80-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21852-80-2
Multi CAS
No
Molecular Formula
C17H24O
Molecular Weight
244.370000
Exact Mass
244.182715
SMILES
CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O
InChI
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1
InChIKey
UGJAEDFOKNAMQD-QXPKXGMISA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
1
H-bond donors
1
Molar refractivity
78.89
TPSA
20.23

LogP / Solubility

WLOGP
3.85
MLOGP
3.39
XLogP3
5.5
Consensus LogP
4.25
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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