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CAS 159532-41-9 Fluconazole (Mesylate) molecular structure lightbox
CAS RN: 159532-41-9

Fluconazole (Mesylate)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260515 100mg / 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS159532-41-9
  • Purity/Analytical Methods: >99.0%
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159532-41-9 / 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid

Standard CAS: 159532-41-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159532-41-9
Multi CAS
No
Molecular Formula
C14H16F2N6O4S
Molecular Weight
402.380000
Exact Mass
402.092181
SMILES
CS(=O)(=O)O.C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O
InChI
InChI=1S/C13H12F2N6O.CH4O3S/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21;1-5(2,3)4/h1-3,6-9,22H,4-5H2;1H3,(H,2,3,4)
InChIKey
DWJUZHMCPBPNFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
87.77
TPSA
136.02

LogP / Solubility

WLOGP
0.24
MLOGP
0.24
XLogP3
0.24
Consensus LogP
0.24
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5

Drug-likeness / Medicinal Chemistry

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

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