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CAS 130726-68-0 Neticonazole molecular structure lightbox
CAS RN: 130726-68-0

Neticonazole

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260107 50mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS130726-68-0
  • Purity/Analytical Methods: >99.0%
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130726-68-0 / 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole

Standard CAS: 130726-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130726-68-0
Multi CAS
No
Molecular Formula
C17H22N2OS
Molecular Weight
302.400000
Exact Mass
302.145285
SMILES
CCCCCOC1=CC=CC=C1/C(=C\SC)/N2C=CN=C2
InChI
InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+
InChIKey
VWOIKFDZQQLJBJ-DTQAZKPQSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
90.58
TPSA
27.05

LogP / Solubility

WLOGP
4.66
MLOGP
4.11
XLogP3
4.1
Consensus LogP
4.29
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.26

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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