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CAS 137330-52-0 rel-(R,R)-Voriconazole molecular structure lightbox
CAS RN: 137330-52-0

rel-(R,R)-Voriconazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260218 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS137330-52-0
  • Purity/Analytical Methods: >99.0%
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137330-52-0 / (2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Standard CAS: 137330-52-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137330-52-0
Multi CAS
No
Molecular Formula
C16H14F3N5O
Molecular Weight
349.310000
Exact Mass
349.115045
SMILES
C[C@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16-/m1/s1
InChIKey
BCEHBSKCWLPMDN-QLJPJBMISA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
80.68
TPSA
76.72

LogP / Solubility

WLOGP
2.18
MLOGP
1.93
XLogP3
1.5
Consensus LogP
1.87
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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