CAS RN: 24514-86-1
n-tritriacontane-16,18-dione
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS24514-86-1
- Purity/Analytical Methods: >99.0%
24514-86-1 / tritriacontane-16,18-dione
Basic Information
CAS
24514-86-1
Multi CAS
No
Molecular Formula
C33H64O2
Molecular Weight
492.900000
Exact Mass
492.490631
InChI
InChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
InChIKey
BYKYTXUAKJDVPV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.94
Rotatable bonds
30
H-bond acceptors
2
Molar refractivity
155.25
TPSA
34.14
LogP / Solubility
WLOGP
11.48
MLOGP
10.14
XLogP3
14.5
Consensus LogP
12.04
Log S (ESOL)
-8.15
Class (ESOL)
Insoluble
Log S (Ali)
-11.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.99
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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