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CAS 103475-41-8 Tepoxalin molecular structure lightbox
CAS RN: 103475-41-8

Tepoxalin

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  • Product code: starshine_CAS103475-41-8
  • Purity/Analytical Methods: >99.0%
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103475-41-8 / 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methylpropanamide

TEPOXALIN | Tepoxaline | Zubrin

Standard CAS: 103475-41-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103475-41-8
Multi CAS
Yes
Molecular Formula
C20H20ClN3O3
Molecular Weight
385.800000
Exact Mass
385.119319
SMILES
CN(C(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC)O
InChI
InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3
InChIKey
XYKWNRUXCOIMFZ-UHFFFAOYSA-N
Synonyms
TEPOXALIN Tepoxaline Zubrin Orf-20485 ORF 20485

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
103.44
TPSA
67.59

LogP / Solubility

WLOGP
3.98
MLOGP
3.53
XLogP3
3.4
Consensus LogP
3.64
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.25

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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