CAS RN: 111149-90-7
Declaben
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS111149-90-7
- Purity/Analytical Methods: >99.0%
111149-90-7 / 2-chloro-4-(1-hydroxyoctadecyl)benzoic acid
LODELABEN | Declaben | 2-chloro-4-(1-hydroxyoctadecyl)benzoic acid
Basic Information
CAS
111149-90-7
Multi CAS
No
Molecular Formula
C25H41ClO3
Molecular Weight
425.000000
Exact Mass
424.274423
SMILES
CCCCCCCCCCCCCCCCCC(C1=CC(=C(C=C1)C(=O)O)Cl)O
InChI
InChI=1S/C25H41ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)21-18-19-22(25(28)29)23(26)20-21/h18-20,24,27H,2-17H2,1H3,(H,28,29)
InChIKey
SYCYJNHKNPPDAT-UHFFFAOYSA-N
Synonyms
LODELABEN
Declaben
2-chloro-4-(1-hydroxyoctadecyl)benzoic acid
Lodelabenum
547O0VDK3Z
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
18
H-bond acceptors
2
H-bond donors
2
Molar refractivity
122.92
TPSA
57.53
LogP / Solubility
WLOGP
8.33
MLOGP
7.36
XLogP3
10.1
Consensus LogP
8.6
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-9.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.5
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)
0.6
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
3
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