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CAS 1269726-67-1 Dapaconazole molecular structure lightbox
CAS RN: 1269726-67-1

Dapaconazole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260127 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1269726-67-1
  • Purity/Analytical Methods: >99.0%
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1269726-67-1 / 1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]imidazole

Standard CAS: 1269726-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1269726-67-1
Multi CAS
No
Molecular Formula
C19H15Cl2F3N2O
Molecular Weight
415.200000
Exact Mass
414.051353
SMILES
C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)C(F)(F)F
InChI
InChI=1S/C19H15Cl2F3N2O/c20-15-5-6-16(17(21)9-15)18(10-26-8-7-25-12-26)27-11-13-1-3-14(4-2-13)19(22,23)24/h1-9,12,18H,10-11H2
InChIKey
FUAHXHWSMYFWGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
97.66
TPSA
27.05

LogP / Solubility

WLOGP
6.17
MLOGP
5.45
XLogP3
5.6
Consensus LogP
5.74
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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