CAS RN: 213905-35-2
1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS213905-35-2
- Purity/Analytical Methods: >99.0%
213905-35-2 / [(9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
Basic Information
CAS
213905-35-2
Multi CAS
No
Molecular Formula
C20H28O4
Molecular Weight
332.400000
Exact Mass
332.198759
SMILES
CC(=O)OCCCCCCCC/C=C/C(C#CC#CC(C=C)O)O
InChI
InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10-/t19-,20+/m1/s1
InChIKey
VVURZXYIXNNJCG-KOIKSQSCSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.55
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
95.85
TPSA
66.76
LogP / Solubility
WLOGP
2.75
MLOGP
2.44
XLogP3
3.9
Consensus LogP
3.03
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
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
3.5
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