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CAS 111149-90-7 Declaben molecular structure lightbox
CAS RN: 111149-90-7

Declaben

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251013 10mg In stock Shanghai Inquiry
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Batchno.20250511 1mg / 5mg Out of stock 15 business days Inquiry
Batchno.20260403 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS111149-90-7
  • Purity/Analytical Methods: >99.0%
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111149-90-7 / 2-chloro-4-(1-hydroxyoctadecyl)benzoic acid

LODELABEN | Declaben | 2-chloro-4-(1-hydroxyoctadecyl)benzoic acid

Standard CAS: 111149-90-7 Multi CAS: No
Basic Information Computed Properties

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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