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CAS 1262414-04-9 Abediterol molecular structure lightbox
CAS RN: 1262414-04-9

Abediterol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250514 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1262414-04-9
  • Purity/Analytical Methods: >99.0%
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1262414-04-9 / (2S)-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol

Standard CAS: 1262414-04-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1262414-04-9
Multi CAS
No
Molecular Formula
C25H31N3O5
Molecular Weight
453.500000
Exact Mass
453.226371
SMILES
CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)OC)C4CCCC4)C)OC[C@H](CO)O
InChI
InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1
InChIKey
KJKKMMMRWISKRF-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.48
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
2
Molar refractivity
123.43
TPSA
110.73

LogP / Solubility

WLOGP
4.07
MLOGP
3.61
XLogP3
4.2
Consensus LogP
3.96
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H300 (50%): Fatal if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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