CAS RN: 593-31-7
SELACHYL ALCOHOL
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS593-31-7
- Purity/Analytical Methods: >99.0%
593-31-7 / 3-octadec-9-enoxypropane-1,2-diol
Basic Information
CAS
593-31-7
Multi CAS
Yes
Molecular Formula
C21H42O3
Molecular Weight
342.600000
Exact Mass
342.313395
InChI
InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3
InChIKey
NRWMBHYHFFGEEC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.9
Rotatable bonds
19
H-bond acceptors
3
H-bond donors
2
Molar refractivity
103.36
TPSA
49.69
LogP / Solubility
WLOGP
5.39
MLOGP
4.76
XLogP3
6.7
Consensus LogP
5.62
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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