CAS RN: 225110-25-8
Falcarindiol
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS225110-25-8
- Purity/Analytical Methods: >99.0%
225110-25-8 / heptadeca-1,9-dien-4,6-diyne-3,8-diol
Basic Information
CAS
225110-25-8
Multi CAS
No
Molecular Formula
C17H24O2
Molecular Weight
260.400000
Exact Mass
260.177630
SMILES
CCCCCCCC=CC(C#CC#CC(C=C)O)O
InChI
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3
InChIKey
QWCNQXNAFCBLLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
2
Molar refractivity
80.28
TPSA
40.46
LogP / Solubility
WLOGP
2.82
MLOGP
2.49
XLogP3
4.4
Consensus LogP
3.24
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.65
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)
-2.31
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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