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CAS 235112-66-0 1H-Benzo[d][1,2,3]triazol-1-yl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate molecular structure lightbox
CAS RN: 235112-66-0

1H-Benzo[d][1,2,3]triazol-1-yl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260525 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS235112-66-0
  • Purity/Analytical Methods: >99.0%
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235112-66-0 / benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate

Standard CAS: 235112-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
235112-66-0
Multi CAS
No
Molecular Formula
C27H24N4O4
Molecular Weight
468.500000
Exact Mass
468.179755
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)ON4C5=CC=CC=C5N=N4
InChI
InChI=1S/C27H24N4O4/c1-2-3-6-17-33-22-15-13-20(14-16-22)26-18-24(29-34-26)19-9-11-21(12-10-19)27(32)35-31-25-8-5-4-7-23(25)28-30-31/h4-5,7-16,18H,2-3,6,17H2,1H3
InChIKey
OVGDHNCIEZTWJS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
26
Fraction Csp3
0.19
Rotatable bonds
9
H-bond acceptors
8
Molar refractivity
130.83
TPSA
92.27

LogP / Solubility

WLOGP
5.59
MLOGP
4.95
XLogP3
6.5
Consensus LogP
5.68
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

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

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