CAS RN: 123690-76-6
Bongardol
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS123690-76-6
- Purity/Analytical Methods: >99.0%
123690-76-6 / 2-(4-hydroxyphenyl)ethyl octacosanoate
Basic Information
CAS
123690-76-6
Multi CAS
No
Molecular Formula
C36H64O3
Molecular Weight
544.900000
Exact Mass
544.485546
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)O
InChI
InChI=1S/C36H64O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(38)39-33-32-34-28-30-35(37)31-29-34/h28-31,37H,2-27,32-33H2,1H3
InChIKey
NWKOPJFXYGLJSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.81
Rotatable bonds
29
H-bond acceptors
3
H-bond donors
1
Molar refractivity
168.49
TPSA
46.53
LogP / Solubility
WLOGP
11.64
MLOGP
10.28
XLogP3
15.5
Consensus LogP
12.47
Log S (ESOL)
-8.75
Class (ESOL)
Insoluble
Log S (Ali)
-12.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.34
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)
2.22
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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