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CAS 1286730-01-5 Isavuconazole intermediate molecular structure lightbox
CAS RN: 1286730-01-5

Isavuconazole intermediate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250629 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1286730-01-5
  • Purity/Analytical Methods: >99.0%
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1286730-01-5 / (2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide;sulfuric acid

Standard CAS: 1286730-01-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1286730-01-5
Multi CAS
No
Molecular Formula
C13H16F2N4O5S2
Molecular Weight
410.400000
Exact Mass
410.053018
SMILES
C[C@@H](C(=S)N)[C@](CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O.OS(=O)(=O)O
InChI
InChI=1S/C13H14F2N4OS.H2O4S/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15;1-5(2,3)4/h2-4,6-8,20H,5H2,1H3,(H2,16,21);(H2,1,2,3,4)/t8-,13+;/m0./s1
InChIKey
XGRIDCNJIYGKHE-CPBFHQHQSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
90.4
TPSA
151.56

LogP / Solubility

WLOGP
0.71
MLOGP
0.65
XLogP3
0.71
Consensus LogP
0.69
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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