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CAS 1172134-12-1 cis-3-(2,5-Dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one molecular structure lightbox
CAS RN: 1172134-12-1

cis-3-(2,5-Dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one

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Batchno.20260331 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1172134-12-1
  • Purity/Analytical Methods: >99.0%
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1172134-12-1 / 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one

Spirotetramat Metabolite BYI08330-mono-hydroxy | RefChem:888849 | 685-996-0

Standard CAS: 1172134-12-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1172134-12-1
Multi CAS
No
Molecular Formula
C18H25NO3
Molecular Weight
303.400000
Exact Mass
303.183444
SMILES
CC1=CC(=C(C=C1)C)C2C(C3(CCC(CC3)OC)NC2=O)O
InChI
InChI=1S/C18H25NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)
InChIKey
HPQGJNTUXNUIDL-UHFFFAOYSA-N
Synonyms
Spirotetramat Metabolite BYI08330-mono-hydroxy RefChem:888849 685-996-0 Spirotetramat-mono-hydroxy 1-Azaspiro(4.5)decan-2-one, 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
84.8
TPSA
58.56

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
2.1
Consensus LogP
2.09
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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