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CAS 17455-23-1 Dicyclohexano-24-crown-8 molecular structure lightbox
CAS RN: 17455-23-1

Dicyclohexano-24-crown-8

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250227 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LIND907579
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17455-23-1 / 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriacontane

Standard CAS: 17455-23-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17455-23-1
Multi CAS
No
Molecular Formula
C24H44O8
Molecular Weight
460.600000
Exact Mass
460.303618
SMILES
C1CCC2C(C1)OCCOCCOCCOC3CCCCC3OCCOCCOCCO2
InChI
InChI=1S/C24H44O8/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h21-24H,1-20H2
InChIKey
QMLGNDFKJAFKGZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
1
H-bond acceptors
8
Molar refractivity
119.17
TPSA
73.84

LogP / Solubility

WLOGP
2.76
MLOGP
2.46
XLogP3
1.5
Consensus LogP
2.24
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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