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CAS 1346606-39-0 Azoxystrobin-d4 molecular structure lightbox
CAS RN: 1346606-39-0

Azoxystrobin-d4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1346606-39-0
  • Purity/Analytical Methods: >99.0%
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1346606-39-0 / methyl (E)-2-[2-[6-(2-cyano-3,4,5,6-tetradeuteriophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

Standard CAS: 1346606-39-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346606-39-0
Multi CAS
No
Molecular Formula
C22H17N3O5
Molecular Weight
407.400000
Exact Mass
407.141928
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C#N)OC2=CC(=NC=N2)OC3=CC=CC=C3/C(=C\OC)/C(=O)OC)[2H])[2H]
InChI
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+/i3D,5D,7D,9D
InChIKey
WFDXOXNFNRHQEC-IRBJAXQRSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
7
H-bond acceptors
8
Molar refractivity
106.78
TPSA
103.56

LogP / Solubility

WLOGP
4.09
MLOGP
3.63
XLogP3
3.7
Consensus LogP
3.81
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.52
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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